(2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[3-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)phenyl]piperidin-4-yl]carbonylamino]propanoic acid

Systemtic Name: (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[3-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)phenyl]piperidin-4-yl]carbonylamino]propanoic acid Openeye Name: (2S)-2-(benzyloxycarbonylamino)-3-[[1-[3-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)phenyl]piperidine-4-carbonyl]amino]propanoic acid CAS Name: (2S)-3-[[oxo-[1-[3-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)phenyl]-4-piperidinyl]methyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid IUPAC Name: (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[3-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)phenyl]piperidine-4-carbonyl]amino]propanoic acid Traditional Name: (2S)-2-(benzyloxycarbonylamino)-3-[[1-[3-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)phenyl]isonipecotoyl]amino]propionic acid Formula: C28H36N6O5 MolecularWeight: 536.62264

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN=C(NC1)NC2=CC=CC(=C2)N3CCC(CC3)C(=O)NCC(C(=O)O)NC(=O)OCC4=CC=CC=C4

Isomeric SMILES

C1CCN=C(NC1)NC2=CC=CC(=C2)N3CCC(CC3)C(=O)NC[C@@H](C(=O)O)NC(=O)OCC4=CC=CC=C4

InChI

InChI=1S/C28H36N6O5/c35-25(31-18-24(26(36)37)33-28(38)39-19-20-7-2-1-3-8-20)21-11-15-34(16-12-21)23-10-6-9-22(17-23)32-27-29-13-4-5-14-30-27/h1-3,6-10,17,21,24H,4-5,11-16,18-19H2,(H,31,35)(H,33,38)(H,36,37)(H2,29,30,32)/t24-/m0/s1