Apelin

Structural Information

Molecular Formula

C₂₆₆H₄₂₇N₉₅O₇₁S₂

SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)N3CCC[C@H]3C(=O)NCC(=O)N4CCC[C@H]4C(=O)N[C@@H](CC5=CNC6=CC=CC=C65)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC7=CC=CC=C7)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N8CCC[C@H]8C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC9=CN=CN9)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)CN

InChI

InChI=1S/C266H427N95O71S2/c1-135(2)102-166(318-201(374)123-309-216(390)174(112-195(273)368)319-202(375)124-311-219(393)178(116-210(385)386)348-247(421)189-68-45-99-361(189)256(430)179(106-139(9)10)349-248(422)190-69-43-97-359(190)254(428)164(79-100-433-15)336-231(405)167(103-136(3)4)341-240(414)181(130-362)321-198(371)117-269)230(404)331-161(74-78-208(381)382)229(403)346-177(115-209(383)384)218(392)310-125-203(376)320-176(114-197(275)370)238(412)353-211(140(11)12)250(424)334-158(61-36-90-303-265(290)291)227(401)343-173(111-146-120-295-134-316-146)236(410)340-169(105-138(7)8)237(411)352-212(141(13)14)251(425)338-163(73-77-194(272)367)253(427)358-96-42-66-187(358)245(419)332-150(54-29-83-296-258(276)277)213(387)308-126-204(377)322-182(131-363)239(413)328-156(59-34-88-301-263(286)287)225(399)345-175(113-196(274)369)217(391)313-128-205(378)354-92-38-63-184(354)242(416)314-129-207(380)356-94-40-65-186(356)244(418)347-171(109-144-118-305-148-51-24-23-50-147(144)148)234(408)329-159(71-75-192(270)365)215(389)307-121-199(372)306-122-200(373)317-151(55-30-84-297-259(278)279)220(394)325-153(56-31-85-298-260(280)281)221(395)324-152(53-26-28-82-268)224(398)342-170(107-142-46-19-17-20-47-142)233(407)327-155(58-33-87-300-262(284)285)222(396)326-154(57-32-86-299-261(282)283)223(397)330-160(72-76-193(271)366)228(402)335-162(62-37-91-304-266(292)293)252(426)357-95-41-67-188(357)246(420)333-157(60-35-89-302-264(288)289)226(400)339-168(104-137(5)6)232(406)351-183(132-364)241(415)344-172(110-145-119-294-133-315-145)235(409)323-149(52-25-27-81-267)214(388)312-127-206(379)355-93-39-64-185(355)243(417)337-165(80-101-434-16)255(429)360-98-44-70-191(360)249(423)350-180(257(431)432)108-143-48-21-18-22-49-143/h17-24,46-51,118-120,133-141,149-191,211-212,305,362-364H,25-45,52-117,121-132,267-269H2,1-16H3,(H2,270,365)(H2,271,366)(H2,272,367)(H2,273,368)(H2,274,369)(H2,275,370)(H,294,315)(H,295,316)(H,306,372)(H,307,389)(H,308,387)(H,309,390)(H,310,392)(H,311,393)(H,312,388)(H,313,391)(H,314,416)(H,317,373)(H,318,374)(H,319,375)(H,320,376)(H,321,371)(H,322,377)(H,323,409)(H,324,395)(H,325,394)(H,326,396)(H,327,407)(H,328,413)(H,329,408)(H,330,397)(H,331,404)(H,332,419)(H,333,420)(H,334,424)(H,335,402)(H,336,405)(H,337,417)(H,338,425)(H,339,400)(H,340,410)(H,341,414)(H,342,398)(H,343,401)(H,344,415)(H,345,399)(H,346,403)(H,347,418)(H,348,421)(H,349,422)(H,350,423)(H,351,406)(H,352,411)(H,353,412)(H,381,382)(H,383,384)(H,385,386)(H,431,432)(H4,276,277,296)(H4,278,279,297)(H4,280,281,298)(H4,282,283,299)(H4,284,285,300)(H4,286,287,301)(H4,288,289,302)(H4,290,291,303)(H4,292,293,304)/t149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,185-,186-,187-,188-,189-,190-,191-,211-,212-/m0/s1

InChIKey

BWVPHIKGXQBZPV-QKFDDRBGSA-N

Compound name

(4S)-4-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[2-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[2-[(2S)-2-[[2-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[(2S)-2-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 56841713