(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]pyrrolidine-2-carboxamide

About (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]pyrrolidine-2-carboxamide

(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]pyrrolidine-2-carboxamide (PubChem CID 156894751) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]pyrrolidine-2-carboxamide
PubChem CID	156894751
Molecular Formula	C29H32N6O3
Molecular Weight	512.61 g/mol
Exact Mass	512.25
IUPAC Name	(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]pyrrolidine-2-carboxamide
SMILES	CC(C)(C)c1ccc(N(C(=O)[C@H]2C[C@@H](O)CN2C#N)C(C(=O)NCc2ccncc2)c2cccnc2)cc1
InChI	InChI=1S/C29H32N6O3/c1-29(2,3)22-6-8-23(9-7-22)35(28(38)25-15-24(36)18-34(25)19-30)26(21-5-4-12-32-17-21)27(37)33-16-20-10-13-31-14-11-20/h4-14,17,24-26,36H,15-16,18H2,1-3H3,(H,33,37)/t24-,25-,26?/m1/s1
InChIKey	FKHKWXDWRBHCID-YFHSQZFMSA-N
XLogP	3.08
TPSA	122.45 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]pyrrolidine-2-carboxamide (CID 156894751) is (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]pyrrolidine-2-carboxamide is CC(C)(C)c1ccc(N(C(=O)[C@H]2C[C@@H](O)CN2C#N)C(C(=O)NCc2ccncc2)c2cccnc2)cc1.

What is the InChIKey of (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]pyrrolidine-2-carboxamide?

The InChIKey is FKHKWXDWRBHCID-YFHSQZFMSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-29(2,3)22-6-8-23(9-7-22)35(28(38)25-15-24(36)18-34(25)19-30)26(21-5-4-12-32-17-21)27(37)33-16-20-10-13-31-14-11-20/h4-14,17,24-26,36H,15-16,18H2,1-3H3,(H,33,37)/t24-,25-,26?/m1/s1.

What are the key properties of (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]pyrrolidine-2-carboxamide?

(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 512.61 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156894751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).