(2R)-2-[[(2R)-2-[[(2S)-2-(azepan-1-ylcarbonylamino)-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoic acid

Systemtic Name: (2R)-2-[[(2R)-2-[[(2S)-2-(azepan-1-ylcarbonylamino)-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoic acid Openeye Name: (2R)-2-[[(2R)-2-[[(2S)-2-(azepane-1-carbonylamino)-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoic acid CAS Name: (2R)-2-[[(2R)-2-[[(2S)-2-[[1-azepanyl(oxo)methyl]amino]-4-methyl-1-oxopentyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-(4-chlorophenyl)propanoic acid IUPAC Name: (2R)-2-[[(2R)-2-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoic acid Traditional Name: (2R)-2-[[(2R)-2-[[(2S)-2-(azepane-1-carbonylamino)-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propionic acid Formula: C33H42ClN5O5 MolecularWeight: 624.17008

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CC=C(C=C3)Cl)C(=O)O)NC(=O)N4CCCCCC4

Isomeric SMILES

CC(C)C[C@@H](C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC3=CC=C(C=C3)Cl)C(=O)O)NC(=O)N4CCCCCC4

InChI

InChI=1S/C33H42ClN5O5/c1-21(2)17-27(38-33(44)39-15-7-3-4-8-16-39)30(40)36-28(19-23-20-35-26-10-6-5-9-25(23)26)31(41)37-29(32(42)43)18-22-11-13-24(34)14-12-22/h5-6,9-14,20-21,27-29,35H,3-4,7-8,15-19H2,1-2H3,(H,36,40)(H,37,41)(H,38,44)(H,42,43)/t27-,28+,29+/m0/s1