(2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[3-(dimethylamino)propylamino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide

C28H38N6O2 — CID 156894752

About (2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[3-(dimethylamino)propylamino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide

(2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[3-(dimethylamino)propylamino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide (PubChem CID 156894752) has the molecular formula C28H38N6O2 and a molecular weight of 490.65 g/mol. Its IUPAC name is (2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[3-(dimethylamino)propylamino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[3-(dimethylamino)propylamino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide
• PubChem CID: 156894752
• Molecular Formula: C28H38N6O2
• Molecular Weight: 490.65 g/mol
• Exact Mass: 490.31
• IUPAC Name: (2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[3-(dimethylamino)propylamino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide
• SMILES: CN(C)CCCNC(=O)C(c1cccnc1)N(C(=O)[C@H]1CCCN1C#N)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C28H38N6O2/c1-28(2,3)22-11-13-23(14-12-22)34(27(36)24-10-7-18-33(24)20-29)25(21-9-6-15-30-19-21)26(35)31-16-8-17-32(4)5/h6,9,11-15,19,24-25H,7-8,10,16-18H2,1-5H3,(H,31,35)/t24-,25?/m1/s1
• InChIKey: NLTNXXNYIWRSDS-IKOFQBKESA-N
• XLogP: 3.47
• TPSA: 92.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.65
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[3-(dimethylamino)propylamino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[3-(dimethylamino)propylamino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide (CID 156894752) is (2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[3-(dimethylamino)propylamino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[3-(dimethylamino)propylamino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[3-(dimethylamino)propylamino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide is CN(C)CCCNC(=O)C(c1cccnc1)N(C(=O)[C@H]1CCCN1C#N)c1ccc(C(C)(C)C)cc1.

What is the InChIKey of (2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[3-(dimethylamino)propylamino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide?

The InChIKey is NLTNXXNYIWRSDS-IKOFQBKESA-N. The full InChI is InChI=1S/C28H38N6O2/c1-28(2,3)22-11-13-23(14-12-22)34(27(36)24-10-7-18-33(24)20-29)25(21-9-6-15-30-19-21)26(35)31-16-8-17-32(4)5/h6,9,11-15,19,24-25H,7-8,10,16-18H2,1-5H3,(H,31,35)/t24-,25?/m1/s1.

What are the key properties of (2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[3-(dimethylamino)propylamino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide?

(2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[3-(dimethylamino)propylamino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide has a molecular weight of 490.65 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[3-(dimethylamino)propylamino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156894752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).