(2S)-6-azanyl-N-[(2S)-1-[[(2R)-1-azanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-[2-[(3S,6S,9S,18S)-3,6,9-tris(4-azanylbutyl)-2,5,8,11,16,19-hexakis(oxidanylidene)-18-propan-2-yl-1,4,7,10,17,20-hexazacyclohexacos-1-yl]ethanoylamino]hexanamide

Systemtic Name: (2S)-6-azanyl-N-[(2S)-1-[[(2R)-1-azanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-[2-[(3S,6S,9S,18S)-3,6,9-tris(4-azanylbutyl)-2,5,8,11,16,19-hexakis(oxidanylidene)-18-propan-2-yl-1,4,7,10,17,20-hexazacyclohexacos-1-yl]ethanoylamino]hexanamide Openeye Name: (2S)-6-amino-N-[(1S)-2-[[(1R)-2-amino-2-oxo-1-(sulfanylmethyl)ethyl]amino]-1-methyl-2-oxo-ethyl]-2-[[2-[(3S,6S,9S,18S)-3,6,9-tris(4-aminobutyl)-18-isopropyl-2,5,8,11,16,19-hexaoxo-1,4,7,10,17,20-hexazacyclohexacos-1-yl]acetyl]amino]hexanamide CAS Name: (2S)-6-amino-N-[(2S)-1-[[(2R)-1-amino-3-mercapto-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[1-oxo-2-[(3S,6S,9S,18S)-3,6,9-tris(4-aminobutyl)-2,5,8,11,16,19-hexaoxo-18-propan-2-yl-1,4,7,10,17,20-hexazacyclohexacos-1-yl]ethyl]amino]hexanamide IUPAC Name: (2S)-6-amino-N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[2-[(3S,6S,9S,18S)-3,6,9-tris(4-aminobutyl)-2,5,8,11,16,19-hexaoxo-18-propan-2-yl-1,4,7,10,17,20-hexazacyclohexacos-1-yl]acetyl]amino]hexanamide Traditional Name: (2S)-6-amino-N-[(1S)-2-[[(1R)-2-amino-2-keto-1-(mercaptomethyl)ethyl]amino]-2-keto-1-methyl-ethyl]-2-[[2-[(3S,6S,9S,18S)-3,6,9-tris(4-aminobutyl)-18-isopropyl-2,5,8,11,16,19-hexaketo-1,4,7,10,17,20-hexazacyclohexacos-1-yl]acetyl]amino]hexanamide Formula: C49H92N14O10S MolecularWeight: 1069.40758

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1C(=O)NCCCCCCN(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)CCCCC(=O)N1)CCCCN)CCCCN)CCCCN)CC(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CS)C(=O)N

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](CS)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)CN1CCCCCCNC(=O)[C@@H](NC(=O)CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C1=O)CCCCN)CCCCN)CCCCN)C(C)C

InChI

InChI=1S/C49H92N14O10S/c1-32(2)42-48(72)55-28-16-4-5-17-29-63(30-41(66)58-34(18-8-12-24-50)45(69)56-33(3)44(68)61-38(31-74)43(54)67)49(73)37(21-11-15-27-53)60-47(71)36(20-10-14-26-52)59-46(70)35(19-9-13-25-51)57-39(64)22-6-7-23-40(65)62-42/h32-38,42,74H,4-31,50-53H2,1-3H3,(H2,54,67)(H,55,72)(H,56,69)(H,57,64)(H,58,66)(H,59,70)(H,60,71)(H,61,68)(H,62,65)/t33-,34-,35-,36-,37-,38-,42-/m0/s1