(2S)-5-azanyl-N-[(2S)-1-[[(2R)-1-[[(2S)-1-azanyl-3-(1H-imidazol-5-yl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-sulfanyl-propanoyl]amino]-3-pyridin-4-yl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanamide

Systemtic Name: (2S)-5-azanyl-N-[(2S)-1-[[(2R)-1-[[(2S)-1-azanyl-3-(1H-imidazol-5-yl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-sulfanyl-propanoyl]amino]-3-pyridin-4-yl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanamide Openeye Name: (2S)-5-amino-N-[(1S)-1-[[(1R)-2-[[(1S)-2-amino-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-2-methyl-propyl]-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-sulfanyl-propanoyl]amino]-3-(4-pyridyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanamide CAS Name: (2S)-5-amino-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-mercapto-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(E)-3-(4-chlorophenyl)-1-oxoprop-2-enyl]amino]-3-mercapto-1-oxopropyl]amino]-1-oxo-3-pyridin-4-ylpropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]pentanamide IUPAC Name: (2S)-5-amino-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-sulfanylpropanoyl]amino]-3-pyridin-4-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanamide Traditional Name: (2S)-5-amino-N-[(1S)-1-[[(1R)-2-[[(1S)-2-amino-1-(1H-imidazol-5-ylmethyl)-2-keto-ethyl]amino]-2-keto-1-(mercaptomethyl)ethyl]carbamoyl]-2-methyl-propyl]-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(E)-3-(4-chlorophenyl)acryloyl]amino]-3-mercapto-propanoyl]amino]-3-(4-pyridyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]valeramide Formula: C50H62ClN13O8S2 MolecularWeight: 1072.69258

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)NC(CS)C(=O)NC(CC1=CN=CN1)C(=O)N)NC(=O)C(CCCN)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=NC=C4)NC(=O)C(CS)NC(=O)C=CC5=CC=C(C=C5)Cl

Isomeric SMILES

CC(C)[C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N)NC(=O)[C@H](CCCN)NC(=O)[C@@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@@H](CC4=CC=NC=C4)NC(=O)[C@H](CS)NC(=O)/C=C/C5=CC=C(C=C5)Cl

InChI

InChI=1S/C50H62ClN13O8S2/c1-28(2)43(50(72)63-41(26-74)49(71)60-37(44(53)66)22-33-24-55-27-57-33)64-45(67)36(8-5-17-52)59-47(69)39(21-31-23-56-35-7-4-3-6-34(31)35)62-46(68)38(20-30-15-18-54-19-16-30)61-48(70)40(25-73)58-42(65)14-11-29-9-12-32(51)13-10-29/h3-4,6-7,9-16,18-19,23-24,27-28,36-41,43,56,73-74H,5,8,17,20-22,25-26,52H2,1-2H3,(H2,53,66)(H,55,57)(H,58,65)(H,59,69)(H,60,71)(H,61,70)(H,62,68)(H,63,72)(H,64,67)/b14-11+/t36-,37-,38+,39+,40-,41-,43-/m0/s1