(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]-1-oxidanylidene-butan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylsulfonylamino]-3-phenyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-(4-hydroxyphenyl)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]-1-oxidanylidene-butan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylsulfonylamino]-3-phenyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-(4-hydroxyphenyl)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]propyl]-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylsulfonylamino]-3-phenyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-(4-hydroxyphenyl)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]-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[2-[4-(2-hydroxyethyl)-1-piperazinyl]ethylsulfonylamino]-1-oxo-3-phenylpropyl]amino]-3-mercapto-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-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]-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylsulfonylamino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)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]propyl]-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[2-[4-(2-hydroxyethyl)piperazino]ethylsulfonylamino]-3-phenyl-propanoyl]amino]-3-mercapto-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide Formula: C57H83N13O13S3 MolecularWeight: 1254.54322

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NC(CS)C(=O)NC(C(C)O)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CS)NC(=O)C(CC4=CC=CC=C4)NS(=O)(=O)CCN5CCN(CC5)CCO

Isomeric SMILES

CC[C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CS)NC(=O)[C@@H](CC4=CC=CC=C4)NS(=O)(=O)CCN5CCN(CC5)CCO

InChI

InChI=1S/C57H83N13O13S3/c1-3-41(51(75)65-48(34-85)57(81)67-49(35(2)72)50(59)74)61-52(76)43(15-9-10-20-58)62-54(78)45(31-38-32-60-42-14-8-7-13-40(38)42)64-53(77)44(29-37-16-18-39(73)19-17-37)63-56(80)47(33-84)66-55(79)46(30-36-11-5-4-6-12-36)68-86(82,83)28-26-70-23-21-69(22-24-70)25-27-71/h4-8,11-14,16-19,32,35,41,43-49,60,68,71-73,84-85H,3,9-10,15,20-31,33-34,58H2,1-2H3,(H2,59,74)(H,61,76)(H,62,78)(H,63,80)(H,64,77)(H,65,75)(H,66,79)(H,67,81)/t35-,41+,43+,44+,45-,46-,47+,48+,49+/m1/s1