(2S)-6-azanyl-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(4-chlorophenyl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-pyridin-2-yl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S,3R)-1-[[(2R)-1-[[(2S)-1-azanyl-3-naphthalen-2-yl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]hexanamide

Systemtic Name: (2S)-6-azanyl-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(4-chlorophenyl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-pyridin-2-yl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S,3R)-1-[[(2R)-1-[[(2S)-1-azanyl-3-naphthalen-2-yl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]hexanamide Openeye Name: (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-(2-pyridyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(1S,2R)-1-[[(1R)-2-[[(1S)-2-amino-1-(2-naphthylmethyl)-2-oxo-ethyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-2-hydroxy-propyl]hexanamide CAS Name: (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)-1-oxopropyl]amino]-3-mercapto-1-oxopropyl]amino]-1-oxo-3-(2-pyridinyl)propyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-N-[(2S,3R)-1-[[(2R)-1-[[(2S)-1-amino-3-(2-naphthalenyl)-1-oxopropan-2-yl]amino]-3-mercapto-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hexanamide IUPAC Name: (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S,3R)-1-[[(2R)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hexanamide Traditional Name: (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-mercapto-propanoyl]amino]-3-(2-pyridyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(1S,2R)-1-[[(1R)-2-[[(1S)-2-amino-2-keto-1-(2-naphthylmethyl)ethyl]amino]-2-keto-1-(mercaptomethyl)ethyl]carbamoyl]-2-hydroxy-propyl]hexanamide Formula: C57H69ClN12O9S2 MolecularWeight: 1165.81576

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)NC(CS)C(=O)NC(CC1=CC2=CC=CC=C2C=C1)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CC=CC=N5)NC(=O)C(CS)NC(=O)C(CC6=CC=C(C=C6)Cl)N)O

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CC2=CC=CC=C2C=C1)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5=CC=CC=N5)NC(=O)[C@@H](CS)NC(=O)[C@H](CC6=CC=C(C=C6)Cl)N)O

InChI

InChI=1S/C57H69ClN12O9S2/c1-32(71)49(57(79)69-48(31-81)55(77)65-44(50(61)72)26-34-16-19-35-10-2-3-11-36(35)24-34)70-52(74)43(15-6-8-22-59)64-53(75)45(27-37-29-63-42-14-5-4-13-40(37)42)66-54(76)46(28-39-12-7-9-23-62-39)67-56(78)47(30-80)68-51(73)41(60)25-33-17-20-38(58)21-18-33/h2-5,7,9-14,16-21,23-24,29,32,41,43-49,63,71,80-81H,6,8,15,22,25-28,30-31,59-60H2,1H3,(H2,61,72)(H,64,75)(H,65,77)(H,66,76)(H,67,78)(H,68,73)(H,69,79)(H,70,74)/t32-,41+,43+,44+,45-,46+,47-,48+,49+/m1/s1