Pnatar-penetratin

Structural Information

Molecular Formula

C₂₈₂H₃₉₄N₁₂₆O₇₁S₃

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@@H](C(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)N)C(=O)CN6C=C(C(=O)NC6=O)C)C(=O)CN7C=CC(=NC7=O)N)C(=O)CN8C=C(C(=O)NC8=O)C)C(=O)CN9C=NC1=C(N=CN=C19)N)C(=O)CN1C=NC2=C1N=C(NC2=O)N)C(=O)CN1C=NC2=C(N=CN=C21)N)C(=O)CN1C=CC(=NC1=O)N)C(=O)CN1C=C(C(=O)NC1=O)C)C(=O)CN1C=CC(=NC1=O)N)C(=O)CN1C=NC2=C1N=C(NC2=O)N)C(=O)CN1C=NC2=C1N=C(NC2=O)N)C(=O)CN1C=NC2=C(N=CN=C21)N)C(=O)CN1C=CC(=NC1=O)N)C(=O)CN1C=CC(=NC1=O)N)C(=O)CN1C=CC(=NC1=O)N)C(=O)CN1C=C(C(=O)NC1=O)C)NC(=O)C)N

InChI

InChI=1S/C282H394N126O71S3/c1-11-154(3)225(262(465)354-172(40-23-27-58-286)256(459)365-226(155(4)12-2)263(466)358-181(103-163-106-331-168-36-19-17-34-165(163)168)260(463)355-179(101-161-31-14-13-15-32-161)258(461)352-176(44-46-190(294)410)254(457)357-182(104-192(296)412)261(464)350-175(43-30-61-329-269(306)307)251(454)348-174(42-29-60-328-268(304)305)252(455)353-178(54-100-480-10)255(458)347-171(39-22-26-57-285)253(456)356-180(102-162-105-330-167-35-18-16-33-164(162)167)259(462)349-170(38-21-25-56-284)249(452)345-169(236(301)445)37-20-24-55-283)366-257(460)177(45-47-191(295)411)351-250(453)173(41-28-59-327-267(302)303)346-247(450)166(287)143-481-482-144-183(344-160(9)409)248(451)326-77-99-392(218(438)136-402-110-159(8)246(449)376-282(402)479)126-208(428)317-68-90-383(214(434)132-398-83-53-189(293)364-278(398)475)114-196(416)312-63-85-379(210(430)128-394-79-49-185(289)360-274(394)471)113-195(415)313-64-86-380(211(431)129-395-80-50-186(290)361-275(395)472)116-198(418)320-71-93-386(219(439)137-403-148-338-227-233(298)332-145-335-237(227)403)122-204(424)324-75-97-391(224(444)142-408-153-343-232-242(408)369-272(310)372-266(232)469)125-207(427)325-76-98-389(222(442)140-406-151-341-230-240(406)367-270(308)370-264(230)467)123-205(425)316-67-89-382(213(433)131-397-82-52-188(292)363-277(397)474)115-197(417)318-69-91-384(216(436)134-400-108-157(6)244(447)374-280(400)477)118-200(420)315-66-88-381(212(432)130-396-81-51-187(291)362-276(396)473)117-199(419)321-72-94-387(220(440)138-404-149-339-228-234(299)333-146-336-238(228)404)121-203(423)323-74-96-390(223(443)141-407-152-342-231-241(407)368-271(309)371-265(231)468)124-206(426)322-73-95-388(221(441)139-405-150-340-229-235(300)334-147-337-239(229)405)120-202(422)319-70-92-385(217(437)135-401-109-158(7)245(448)375-281(401)478)119-201(421)314-65-87-378(209(429)127-393-78-48-184(288)359-273(393)470)112-194(414)311-62-84-377(111-193(297)413)215(435)133-399-107-156(5)243(446)373-279(399)476/h13-19,31-36,48-53,78-83,105-110,145-155,166,169-183,225-226,330-331H,11-12,20-30,37-47,54-77,84-104,111-144,283-287H2,1-10H3,(H2,294,410)(H2,295,411)(H2,296,412)(H2,297,413)(H2,301,445)(H,311,414)(H,312,416)(H,313,415)(H,314,421)(H,315,420)(H,316,425)(H,317,428)(H,318,417)(H,319,422)(H,320,418)(H,321,419)(H,322,426)(H,323,423)(H,324,424)(H,325,427)(H,326,451)(H,344,409)(H,345,452)(H,346,450)(H,347,458)(H,348,454)(H,349,462)(H,350,464)(H,351,453)(H,352,461)(H,353,455)(H,354,465)(H,355,463)(H,356,456)(H,357,457)(H,358,466)(H,365,459)(H,366,460)(H2,288,359,470)(H2,289,360,471)(H2,290,361,472)(H2,291,362,473)(H2,292,363,474)(H2,293,364,475)(H2,298,332,335)(H2,299,333,336)(H2,300,334,337)(H4,302,303,327)(H4,304,305,328)(H4,306,307,329)(H,373,446,476)(H,374,447,477)(H,375,448,478)(H,376,449,479)(H3,308,367,370,467)(H3,309,368,371,468)(H3,310,369,372,469)/t154-,155-,166-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,225-,226-/m0/s1

InChIKey

UVUHCQALMRCASB-UKVBTGSESA-N

Compound name

(2S)-2-[[(2S)-2-[[(2R)-3-[[(2R)-2-acetamido-3-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(6-aminopurin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(6-aminopurin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(6-aminopurin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-3-oxopropyl]disulfanyl]-2-aminopropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide

Related CIDs

• CID 16134044