(2s)-n-[(1s)-1-[[(1s)-1-[[(1r)-2-amino-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-4-guanidino-butyl]-2-[[2-[(6s,9s,12s,15s,18s)-12,15-bis(4-aminobutyl)-6,9,18-tris(3-guanidinopropyl)-5,8,11,14,17,20,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-4-yl]acetyl]amino]-5-guanidino-pentanamide

Structural Information

Molecular Formula

C₅₉H₁₁₄N₃₂O₁₂S

SMILES

C1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N(CCNC1=O)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)N)CCCN=C(N)N)CCCN=C(N)N)CCCCN)CCCCN)CCCN=C(N)N

InChI

InChI=1S/C59H114N32O12S/c60-21-3-1-11-35-48(98)85-36(12-2-4-22-61)49(99)87-38(16-8-26-79-57(69)70)51(101)89-40(18-10-28-81-59(73)74)53(103)91(30-29-75-42(92)19-20-43(93)82-33(46(96)84-35)13-5-23-76-54(63)64)31-44(94)83-34(14-6-24-77-55(65)66)47(97)86-37(15-7-25-78-56(67)68)50(100)88-39(17-9-27-80-58(71)72)52(102)90-41(32-104)45(62)95/h33-41,104H,1-32,60-61H2,(H2,62,95)(H,75,92)(H,82,93)(H,83,94)(H,84,96)(H,85,98)(H,86,97)(H,87,99)(H,88,100)(H,89,101)(H,90,102)(H4,63,64,76)(H4,65,66,77)(H4,67,68,78)(H4,69,70,79)(H4,71,72,80)(H4,73,74,81)/t33-,34-,35-,36-,37-,38-,39-,40-,41-/m0/s1

InChIKey

NGNFSHYIYROGIV-JBRKIFEHSA-N

Compound name

(2S)-N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[2-[(6S,9S,12S,15S,18S)-12,15-bis(4-aminobutyl)-6,9,18-tris[3-(diaminomethylideneamino)propyl]-5,8,11,14,17,20,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-4-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanamide

Related CIDs

• CID 480131