(2S)-6-azanyl-N-[(2S)-1-[[(2R)-1-azanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-3-oxidanyl-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]-3-oxidanyl-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-(hydroxymethyl)-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]-3-hydroxy-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]-3-hydroxy-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-methylol-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: C49H92N14O11S MolecularWeight: 1085.40698

Click to see the large picture

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(CO)C(=O)NC(CS)C(=O)N

Isomeric SMILES

CC(C)[C@H]1C(=O)NCCCCCCN(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCC(=O)N1)CCCCN)CCCCN)CCCCN)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N

InChI

InChI=1S/C49H92N14O11S/c1-32(2)42-48(73)55-27-15-3-4-16-28-63(29-41(67)57-34(18-8-12-24-51)45(70)60-37(30-64)47(72)61-38(31-75)43(54)68)49(74)36(20-10-14-26-53)59-46(71)35(19-9-13-25-52)58-44(69)33(17-7-11-23-50)56-39(65)21-5-6-22-40(66)62-42/h32-38,42,64,75H,3-31,50-53H2,1-2H3,(H2,54,68)(H,55,73)(H,56,65)(H,57,67)(H,58,69)(H,59,71)(H,60,70)(H,61,72)(H,62,66)/t33-,34-,35-,36-,37-,38-,42-/m0/s1