(2S)-6-azanyl-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-azanyl-3-(4-chlorophenyl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-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]hexanamide

Systemtic Name: (2S)-6-azanyl-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-azanyl-3-(4-chlorophenyl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-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]hexanamide Openeye Name: (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(1S)-1-[[(1R)-2-[[(1S,2R)-1-carbamoyl-2-hydroxy-propyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]propyl]hexanamide CAS Name: (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-chlorophenyl)-1-oxopropyl]amino]-3-mercapto-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]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]hexanamide IUPAC Name: (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]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]hexanamide Traditional Name: (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-mercapto-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(1S)-1-[[(1R)-2-[[(1S,2R)-1-carbamoyl-2-hydroxy-propyl]amino]-2-keto-1-(mercaptomethyl)ethyl]carbamoyl]propyl]hexanamide Formula: C49H66ClN11O10S2 MolecularWeight: 1068.69904

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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=C(C=C4)Cl)N

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=C(C=C4)Cl)N

InChI

InChI=1S/C49H66ClN11O10S2/c1-3-34(44(66)60-40(25-73)49(71)61-41(26(2)62)42(53)64)55-45(67)36(10-6-7-19-51)56-47(69)38(22-29-23-54-35-9-5-4-8-32(29)35)58-46(68)37(21-28-13-17-31(63)18-14-28)57-48(70)39(24-72)59-43(65)33(52)20-27-11-15-30(50)16-12-27/h4-5,8-9,11-18,23,26,33-34,36-41,54,62-63,72-73H,3,6-7,10,19-22,24-25,51-52H2,1-2H3,(H2,53,64)(H,55,67)(H,56,69)(H,57,70)(H,58,68)(H,59,65)(H,60,66)(H,61,71)/t26-,33-,34+,36+,37+,38-,39+,40+,41+/m1/s1