(2R,4R)-1-cyano-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide

C32H35N5O2 — CID 167604512

About (2R,4R)-1-cyano-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide

(2R,4R)-1-cyano-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide (PubChem CID 167604512) has the molecular formula C32H35N5O2 and a molecular weight of 521.67 g/mol. Its IUPAC name is (2R,4R)-1-cyano-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4R)-1-cyano-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide
• PubChem CID: 167604512
• Molecular Formula: C32H35N5O2
• Molecular Weight: 521.67 g/mol
• Exact Mass: 521.28
• IUPAC Name: (2R,4R)-1-cyano-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide
• SMILES: C[C@@H]1C[C@H](C(=O)N(c2ccc(-c3ccccc3)cc2)[C@@H](C(=O)NC2CCCCC2)c2cccnc2)N(C#N)C1
• InChI: InChI=1S/C32H35N5O2/c1-23-19-29(36(21-23)22-33)32(39)37(28-16-14-25(15-17-28)24-9-4-2-5-10-24)30(26-11-8-18-34-20-26)31(38)35-27-12-6-3-7-13-27/h2,4-5,8-11,14-18,20,23,27,29-30H,3,6-7,12-13,19,21H2,1H3,(H,35,38)/t23-,29-,30-/m1/s1
• InChIKey: KVKGWBKZMQQRCU-OENWMMNHSA-N
• XLogP: 5.46
• TPSA: 89.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.67
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-cyano-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2R,4R)-1-cyano-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide (CID 167604512) is (2R,4R)-1-cyano-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,4R)-1-cyano-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,4R)-1-cyano-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide is C[C@@H]1C[C@H](C(=O)N(c2ccc(-c3ccccc3)cc2)[C@@H](C(=O)NC2CCCCC2)c2cccnc2)N(C#N)C1.

What is the InChIKey of (2R,4R)-1-cyano-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide?

The InChIKey is KVKGWBKZMQQRCU-OENWMMNHSA-N. The full InChI is InChI=1S/C32H35N5O2/c1-23-19-29(36(21-23)22-33)32(39)37(28-16-14-25(15-17-28)24-9-4-2-5-10-24)30(26-11-8-18-34-20-26)31(38)35-27-12-6-3-7-13-27/h2,4-5,8-11,14-18,20,23,27,29-30H,3,6-7,12-13,19,21H2,1H3,(H,35,38)/t23-,29-,30-/m1/s1.

What are the key properties of (2R,4R)-1-cyano-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide?

(2R,4R)-1-cyano-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide has a molecular weight of 521.67 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-1-cyano-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 167604512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).