1-[(1R)-2-[2-[5-[4-[4-[2-[1-[(2R)-2-[carbamoyl(cyclopentyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-cyclopentylurea

C54H60N10O4 — CID 90926268

About 1-[(1R)-2-[2-[5-[4-[4-[2-[1-[(2R)-2-[carbamoyl(cyclopentyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-cyclopentylurea

1-[(1R)-2-[2-[5-[4-[4-[2-[1-[(2R)-2-[carbamoyl(cyclopentyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-cyclopentylurea (PubChem CID 90926268) has the molecular formula C54H60N10O4 and a molecular weight of 913.14 g/mol. Its IUPAC name is 1-[(1R)-2-[2-[5-[4-[4-[2-[1-[(2R)-2-[carbamoyl(cyclopentyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-cyclopentylurea.

Molecular Properties

• Compound Name: 1-[(1R)-2-[2-[5-[4-[4-[2-[1-[(2R)-2-[carbamoyl(cyclopentyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-cyclopentylurea
• PubChem CID: 90926268
• Molecular Formula: C54H60N10O4
• Molecular Weight: 913.14 g/mol
• Exact Mass: 912.48
• IUPAC Name: 1-[(1R)-2-[2-[5-[4-[4-[2-[1-[(2R)-2-[carbamoyl(cyclopentyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-cyclopentylurea
• SMILES: NC(=O)N(C1CCCC1)[C@@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)[C@@H](c5ccccc5)N(C(N)=O)C5CCCC5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C54H60N10O4/c55-53(67)63(41-17-7-8-18-41)47(39-13-3-1-4-14-39)51(65)61-31-11-21-45(61)49-57-33-43(59-49)37-27-23-35(24-28-37)36-25-29-38(30-26-36)44-34-58-50(60-44)46-22-12-32-62(46)52(66)48(40-15-5-2-6-16-40)64(54(56)68)42-19-9-10-20-42/h1-6,13-16,23-30,33-34,41-42,45-48H,7-12,17-22,31-32H2,(H2,55,67)(H2,56,68)(H,57,59)(H,58,60)/t45?,46?,47-,48-/m1/s1
• InChIKey: NOCRPCVEDQCGLF-OJFHFFLRSA-N
• XLogP: 9.59
• TPSA: 190.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.14
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2-[2-[5-[4-[4-[2-[1-[(2R)-2-[carbamoyl(cyclopentyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-cyclopentylurea?

The IUPAC name of 1-[(1R)-2-[2-[5-[4-[4-[2-[1-[(2R)-2-[carbamoyl(cyclopentyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-cyclopentylurea (CID 90926268) is 1-[(1R)-2-[2-[5-[4-[4-[2-[1-[(2R)-2-[carbamoyl(cyclopentyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-cyclopentylurea.

What is the SMILES notation for 1-[(1R)-2-[2-[5-[4-[4-[2-[1-[(2R)-2-[carbamoyl(cyclopentyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-cyclopentylurea?

The canonical SMILES for 1-[(1R)-2-[2-[5-[4-[4-[2-[1-[(2R)-2-[carbamoyl(cyclopentyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-cyclopentylurea is NC(=O)N(C1CCCC1)[C@@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)[C@@H](c5ccccc5)N(C(N)=O)C5CCCC5)[nH]4)cc3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of 1-[(1R)-2-[2-[5-[4-[4-[2-[1-[(2R)-2-[carbamoyl(cyclopentyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-cyclopentylurea?

The InChIKey is NOCRPCVEDQCGLF-OJFHFFLRSA-N. The full InChI is InChI=1S/C54H60N10O4/c55-53(67)63(41-17-7-8-18-41)47(39-13-3-1-4-14-39)51(65)61-31-11-21-45(61)49-57-33-43(59-49)37-27-23-35(24-28-37)36-25-29-38(30-26-36)44-34-58-50(60-44)46-22-12-32-62(46)52(66)48(40-15-5-2-6-16-40)64(54(56)68)42-19-9-10-20-42/h1-6,13-16,23-30,33-34,41-42,45-48H,7-12,17-22,31-32H2,(H2,55,67)(H2,56,68)(H,57,59)(H,58,60)/t45?,46?,47-,48-/m1/s1.

What are the key properties of 1-[(1R)-2-[2-[5-[4-[4-[2-[1-[(2R)-2-[carbamoyl(cyclopentyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-cyclopentylurea?

1-[(1R)-2-[2-[5-[4-[4-[2-[1-[(2R)-2-[carbamoyl(cyclopentyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-cyclopentylurea has a molecular weight of 913.14 g/mol, XLogP of 9.59, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-2-[2-[5-[4-[4-[2-[1-[(2R)-2-[carbamoyl(cyclopentyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-cyclopentylurea is sourced from PubChem (CID 90926268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).