(2S)-3-(4-methoxyphenyl)-2-[[5-methyl-4-oxidanylidene-6-[(2-pyrrolidin-1-ylethanoylamino)methyl]-3,1-benzoxazin-2-yl]amino]propanoic acid; pyrrolidine-1-carboxamide

Systemtic Name: (2S)-3-(4-methoxyphenyl)-2-[[5-methyl-4-oxidanylidene-6-[(2-pyrrolidin-1-ylethanoylamino)methyl]-3,1-benzoxazin-2-yl]amino]propanoic acid; pyrrolidine-1-carboxamide Openeye Name: (2S)-3-(4-methoxyphenyl)-2-[[5-methyl-4-oxo-6-[[(2-pyrrolidin-1-ylacetyl)amino]methyl]-3,1-benzoxazin-2-yl]amino]propanoic acid; pyrrolidine-1-carboxamide CAS Name: (2S)-3-(4-methoxyphenyl)-2-[[5-methyl-4-oxo-6-[[[1-oxo-2-(1-pyrrolidinyl)ethyl]amino]methyl]-3,1-benzoxazin-2-yl]amino]propanoic acid; 1-pyrrolidinecarboxamide IUPAC Name: (2S)-3-(4-methoxyphenyl)-2-[[5-methyl-4-oxo-6-[[(2-pyrrolidin-1-ylacetyl)amino]methyl]-3,1-benzoxazin-2-yl]amino]propanoic acid; pyrrolidine-1-carboxamide Traditional Name: (2S)-2-[[4-keto-5-methyl-6-[[(2-pyrrolidinoacetyl)amino]methyl]-3,1-benzoxazin-2-yl]amino]-3-(4-methoxyphenyl)propionic acid; pyrrolidine-1-carboxamide Formula: C31H40N6O7 MolecularWeight: 608.6853

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC2=C1C(=O)OC(=N2)NC(CC3=CC=C(C=C3)OC)C(=O)O)CNC(=O)CN4CCCC4.C1CCN(C1)C(=O)N

Isomeric SMILES

CC1=C(C=CC2=C1C(=O)OC(=N2)N[C@@H](CC3=CC=C(C=C3)OC)C(=O)O)CNC(=O)CN4CCCC4.C1CCN(C1)C(=O)N

InChI

InChI=1S/C26H30N4O6.C5H10N2O/c1-16-18(14-27-22(31)15-30-11-3-4-12-30)7-10-20-23(16)25(34)36-26(28-20)29-21(24(32)33)13-17-5-8-19(35-2)9-6-17;6-5(8)7-3-1-2-4-7/h5-10,21H,3-4,11-15H2,1-2H3,(H,27,31)(H,28,29)(H,32,33);1-4H2,(H2,6,8)/t21-;/m0./s1