(4S)-4-azanyl-5-[[(4R,7S,10S,13S,16R)-10-(4-azanylbutyl)-4-[[(2S)-1,3-bis(oxidanyl)-1-oxidanylidene-propan-2-yl]carbamoyl]-13-(carboxymethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15-tetrakis(oxidanylidene)-1,2-dithia-5,8,11,14-tetrazacycloheptadec-16-yl]amino]-5-oxidanylidene-pentanoic acid

Systemtic Name: (4S)-4-azanyl-5-[[(4R,7S,10S,13S,16R)-10-(4-azanylbutyl)-4-[[(2S)-1,3-bis(oxidanyl)-1-oxidanylidene-propan-2-yl]carbamoyl]-13-(carboxymethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15-tetrakis(oxidanylidene)-1,2-dithia-5,8,11,14-tetrazacycloheptadec-16-yl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-4-amino-5-[[(4R,7S,10S,13S,16R)-10-(4-aminobutyl)-13-(carboxymethyl)-4-[[(1S)-2-hydroxy-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-7-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-16-yl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-amino-5-[[(4R,7S,10S,13S,16R)-10-(4-aminobutyl)-13-(carboxymethyl)-4-[[[(2S)-1,3-dihydroxy-1-oxopropan-2-yl]amino]-oxomethyl]-7-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-16-yl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-4-amino-5-[[(4R,7S,10S,13S,16R)-10-(4-aminobutyl)-13-(carboxymethyl)-4-[[(2S)-1,3-dihydroxy-1-oxopropan-2-yl]carbamoyl]-7-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-16-yl]amino]-5-oxopentanoic acid Traditional Name: (4S)-4-amino-5-[[(4R,7S,10S,13S,16R)-10-(4-aminobutyl)-13-(carboxymethyl)-4-[[(1S)-2-hydroxy-2-keto-1-methylol-ethyl]carbamoyl]-7-(1H-indol-3-ylmethyl)-6,9,12,15-tetraketo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-16-yl]amino]-5-keto-valeric acid Formula: C35H49N9O13S2 MolecularWeight: 867.94606

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Descriptors Computed from Structure

Canonical SMILES:

C1C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSS1)C(=O)NC(CO)C(=O)O)CC2=CNC3=CC=CC=C32)CCCCN)CC(=O)O)NC(=O)C(CCC(=O)O)N

Isomeric SMILES

C1[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSS1)C(=O)N[C@@H](CO)C(=O)O)CC2=CNC3=CC=CC=C32)CCCCN)CC(=O)O)NC(=O)[C@H](CCC(=O)O)N

InChI

InChI=1S/C35H49N9O13S2/c36-10-4-3-7-21-30(51)40-22(11-17-13-38-20-6-2-1-5-18(17)20)31(52)44-26(34(55)42-24(14-45)35(56)57)16-59-58-15-25(43-29(50)19(37)8-9-27(46)47)33(54)41-23(12-28(48)49)32(53)39-21/h1-2,5-6,13,19,21-26,38,45H,3-4,7-12,14-16,36-37H2,(H,39,53)(H,40,51)(H,41,54)(H,42,55)(H,43,50)(H,44,52)(H,46,47)(H,48,49)(H,56,57)/t19-,21-,22-,23-,24-,25-,26-/m0/s1