(2S)-6-azanyl-N-[(2S)-1-[[(2R)-1-[[(2S,3R)-1-azanyl-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[4-[2-(2-oxidanylidene-1,3-dihydroindol-4-yl)ethyl-propyl-amino]butanoylamino]-3-sulfanyl-propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide

Systemtic Name: (2S)-6-azanyl-N-[(2S)-1-[[(2R)-1-[[(2S,3R)-1-azanyl-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[4-[2-(2-oxidanylidene-1,3-dihydroindol-4-yl)ethyl-propyl-amino]butanoylamino]-3-sulfanyl-propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide Openeye Name: (2S)-6-amino-N-[(1S)-1-[[(1R)-2-[[(1S,2R)-1-carbamoyl-2-hydroxy-propyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-2-methyl-propyl]-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[4-[2-(2-oxoindolin-4-yl)ethyl-propyl-amino]butanoylamino]-3-sulfanyl-propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide CAS Name: (2S)-6-amino-N-[(2S)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-mercapto-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-mercapto-1-oxo-2-[[1-oxo-4-[2-(2-oxo-1,3-dihydroindol-4-yl)ethyl-propylamino]butyl]amino]propyl]amino]-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]hexanamide IUPAC Name: (2S)-6-amino-N-[(2S)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[4-[2-(2-oxo-1,3-dihydroindol-4-yl)ethyl-propylamino]butanoylamino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide Traditional Name: (2S)-6-amino-N-[(1S)-1-[[(1R)-2-[[(1S,2R)-1-carbamoyl-2-hydroxy-propyl]amino]-2-keto-1-(mercaptomethyl)ethyl]carbamoyl]-2-methyl-propyl]-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[4-[2-(2-ketoindolin-4-yl)ethyl-propyl-amino]butanoylamino]-3-mercapto-propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide Formula: C58H82N12O11S2 MolecularWeight: 1187.47548

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Descriptors Computed from Structure

Canonical SMILES:

CCCN(CCCC(=O)NC(CS)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CS)C(=O)NC(C(C)O)C(=O)N)CCC4=C5CC(=O)NC5=CC=C4

Isomeric SMILES

CCCN(CCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N)CCC4=C5CC(=O)NC5=CC=C4

InChI

InChI=1S/C58H82N12O11S2/c1-5-24-70(26-22-36-12-10-16-42-40(36)29-49(74)62-42)25-11-17-48(73)63-46(31-82)56(79)65-44(27-35-18-20-38(72)21-19-35)54(77)66-45(28-37-30-61-41-14-7-6-13-39(37)41)55(78)64-43(15-8-9-23-59)53(76)68-50(33(2)3)58(81)67-47(32-83)57(80)69-51(34(4)71)52(60)75/h6-7,10,12-14,16,18-21,30,33-34,43-47,50-51,61,71-72,82-83H,5,8-9,11,15,17,22-29,31-32,59H2,1-4H3,(H2,60,75)(H,62,74)(H,63,73)(H,64,78)(H,65,79)(H,66,77)(H,67,81)(H,68,76)(H,69,80)/t34-,43+,44+,45-,46+,47+,50+,51+/m1/s1