(3S,6S,7S,9aR)-6-[[(2S)-2-azanylbutanoyl]amino]-N-(diphenylmethyl)-7-(hydroxymethyl)-5-oxidanylidene-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxamide

Systemtic Name: (3S,6S,7S,9aR)-6-[[(2S)-2-azanylbutanoyl]amino]-N-(diphenylmethyl)-7-(hydroxymethyl)-5-oxidanylidene-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxamide Openeye Name: (3S,6S,7S,9aR)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-7-(hydroxymethyl)-5-oxo-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxamide CAS Name: (3S,6S,7S,9aR)-6-[[(2S)-2-amino-1-oxobutyl]amino]-N-(diphenylmethyl)-7-(hydroxymethyl)-5-oxo-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxamide IUPAC Name: (3S,6S,7S,9aR)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-7-(hydroxymethyl)-5-oxo-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxamide Traditional Name: (3S,6S,7S,9aR)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-5-keto-7-methylol-1,2,3,6,7,9a-hexahydropyrrol[1,2-a]azepine-3-carboxamide Formula: C28H34N4O4 MolecularWeight: 490.59396

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NC1C(C=CC2CCC(N2C1=O)C(=O)NC(C3=CC=CC=C3)C4=CC=CC=C4)CO)N

Isomeric SMILES

CC[C@@H](C(=O)N[C@H]1[C@H](C=C[C@H]2CC[C@H](N2C1=O)C(=O)NC(C3=CC=CC=C3)C4=CC=CC=C4)CO)N

InChI

InChI=1S/C28H34N4O4/c1-2-22(29)26(34)31-25-20(17-33)13-14-21-15-16-23(32(21)28(25)36)27(35)30-24(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-14,20-25,33H,2,15-17,29H2,1H3,(H,30,35)(H,31,34)/t20-,21+,22+,23+,25+/m1/s1