2-[8-[4-[2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]oxazol-2-yl]pyrrolidine-1-carboxylic acid

C35H39N5O6 — CID 71255655

About 2-[8-[4-[2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]oxazol-2-yl]pyrrolidine-1-carboxylic acid

2-[8-[4-[2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]oxazol-2-yl]pyrrolidine-1-carboxylic acid (PubChem CID 71255655) has the molecular formula C35H39N5O6 and a molecular weight of 625.73 g/mol. Its IUPAC name is 2-[8-[4-[2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]oxazol-2-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[8-[4-[2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]oxazol-2-yl]pyrrolidine-1-carboxylic acid
• PubChem CID: 71255655
• Molecular Formula: C35H39N5O6
• Molecular Weight: 625.73 g/mol
• Exact Mass: 625.29
• IUPAC Name: 2-[8-[4-[2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]oxazol-2-yl]pyrrolidine-1-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1c1ncc(-c2ccc(-c3ccc4c(c3)OCCc3oc(C5CCCN5C(=O)O)nc3-4)cc2)[nH]1
• InChI: InChI=1S/C35H39N5O6/c1-35(2,3)46-33(41)38-25-7-4-6-23(25)31-36-19-26(37-31)21-11-9-20(10-12-21)22-13-14-24-29(18-22)44-17-15-28-30(24)39-32(45-28)27-8-5-16-40(27)34(42)43/h9-14,18-19,23,25,27H,4-8,15-17H2,1-3H3,(H,36,37)(H,38,41)(H,42,43)/t23-,25+,27?/m0/s1
• InChIKey: JMVVWCCHBQSHKG-UAXORVEISA-N
• XLogP: 7.31
• TPSA: 142.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.73
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[8-[4-[2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]oxazol-2-yl]pyrrolidine-1-carboxylic acid?

The IUPAC name of 2-[8-[4-[2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]oxazol-2-yl]pyrrolidine-1-carboxylic acid (CID 71255655) is 2-[8-[4-[2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]oxazol-2-yl]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for 2-[8-[4-[2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]oxazol-2-yl]pyrrolidine-1-carboxylic acid?

The canonical SMILES for 2-[8-[4-[2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]oxazol-2-yl]pyrrolidine-1-carboxylic acid is CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1c1ncc(-c2ccc(-c3ccc4c(c3)OCCc3oc(C5CCCN5C(=O)O)nc3-4)cc2)[nH]1.

What is the InChIKey of 2-[8-[4-[2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]oxazol-2-yl]pyrrolidine-1-carboxylic acid?

The InChIKey is JMVVWCCHBQSHKG-UAXORVEISA-N. The full InChI is InChI=1S/C35H39N5O6/c1-35(2,3)46-33(41)38-25-7-4-6-23(25)31-36-19-26(37-31)21-11-9-20(10-12-21)22-13-14-24-29(18-22)44-17-15-28-30(24)39-32(45-28)27-8-5-16-40(27)34(42)43/h9-14,18-19,23,25,27H,4-8,15-17H2,1-3H3,(H,36,37)(H,38,41)(H,42,43)/t23-,25+,27?/m0/s1.

What are the key properties of 2-[8-[4-[2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]oxazol-2-yl]pyrrolidine-1-carboxylic acid?

2-[8-[4-[2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]oxazol-2-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 625.73 g/mol, XLogP of 7.31, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[4-[2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]oxazol-2-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 71255655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).