(2S)-2-(phenylmethoxycarbonylamino)-3-[[4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]cyclohexyl]carbonylamino]propanoic acid

Systemtic Name: (2S)-2-(phenylmethoxycarbonylamino)-3-[[4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]cyclohexyl]carbonylamino]propanoic acid Openeye Name: (2S)-2-(benzyloxycarbonylamino)-3-[[4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]cyclohexanecarbonyl]amino]propanoic acid CAS Name: (2S)-3-[[oxo-[4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]cyclohexyl]methyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid IUPAC Name: (2S)-2-(phenylmethoxycarbonylamino)-3-[[4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]cyclohexanecarbonyl]amino]propanoic acid Traditional Name: (2S)-2-(benzyloxycarbonylamino)-3-[[4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]cyclohexanecarbonyl]amino]propionic acid Formula: C28H35N5O5 MolecularWeight: 521.608

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CNC(=NC1)NC2=CC=CC(=C2)C3CCC(CC3)C(=O)NCC(C(=O)O)NC(=O)OCC4=CC=CC=C4

Isomeric SMILES

C1CNC(=NC1)NC2=CC=CC(=C2)C3CCC(CC3)C(=O)NC[C@@H](C(=O)O)NC(=O)OCC4=CC=CC=C4

InChI

InChI=1S/C28H35N5O5/c34-25(31-17-24(26(35)36)33-28(37)38-18-19-6-2-1-3-7-19)21-12-10-20(11-13-21)22-8-4-9-23(16-22)32-27-29-14-5-15-30-27/h1-4,6-9,16,20-21,24H,5,10-15,17-18H2,(H,31,34)(H,33,37)(H,35,36)(H2,29,30,32)/t20?,21?,24-/m0/s1