(2S)-2-[4-[(2S)-2-azanyl-6-[(2-methylphenyl)carbamoylamino]hexanoyl]-7-oxidanylidene-1,4-diazepan-1-yl]-3-phenyl-propanamide

Systemtic Name: (2S)-2-[4-[(2S)-2-azanyl-6-[(2-methylphenyl)carbamoylamino]hexanoyl]-7-oxidanylidene-1,4-diazepan-1-yl]-3-phenyl-propanamide Openeye Name: (2S)-2-[4-[(2S)-2-amino-6-(o-tolylcarbamoylamino)hexanoyl]-7-oxo-1,4-diazepan-1-yl]-3-phenyl-propanamide CAS Name: (2S)-2-[4-[(2S)-2-amino-6-[[(2-methylanilino)-oxomethyl]amino]-1-oxohexyl]-7-oxo-1,4-diazepan-1-yl]-3-phenylpropanamide IUPAC Name: (2S)-2-[4-[(2S)-2-amino-6-[(2-methylphenyl)carbamoylamino]hexanoyl]-7-oxo-1,4-diazepan-1-yl]-3-phenylpropanamide Traditional Name: (2S)-2-[4-[(2S)-2-amino-6-(o-tolylcarbamoylamino)hexanoyl]-7-keto-1,4-diazepan-1-yl]-3-phenyl-propionamide Formula: C28H38N6O4 MolecularWeight: 522.63912

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1NC(=O)NCCCCC(C(=O)N2CCC(=O)N(CC2)C(CC3=CC=CC=C3)C(=O)N)N

Isomeric SMILES

CC1=CC=CC=C1NC(=O)NCCCC[C@@H](C(=O)N2CCC(=O)N(CC2)[C@@H](CC3=CC=CC=C3)C(=O)N)N

InChI

InChI=1S/C28H38N6O4/c1-20-9-5-6-13-23(20)32-28(38)31-15-8-7-12-22(29)27(37)33-16-14-25(35)34(18-17-33)24(26(30)36)19-21-10-3-2-4-11-21/h2-6,9-11,13,22,24H,7-8,12,14-19,29H2,1H3,(H2,30,36)(H2,31,32,38)/t22-,24-/m0/s1