(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-[2-[(6-methoxy-3-pyridinyl)amino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide

About (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-[2-[(6-methoxy-3-pyridinyl)amino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide

(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-[2-[(6-methoxy-3-pyridinyl)amino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide (PubChem CID 156894064) has the molecular formula C29H32N6O4 and a molecular weight of 528.61 g/mol. Its IUPAC name is (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-[2-[(6-methoxy-3-pyridinyl)amino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-[2-[(6-methoxy-3-pyridinyl)amino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide
PubChem CID	156894064
Molecular Formula	C29H32N6O4
Molecular Weight	528.61 g/mol
Exact Mass	528.25
IUPAC Name	(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-[2-[(6-methoxy-3-pyridinyl)amino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide
SMILES	COc1ccc(NC(=O)C(c2cccnc2)N(C(=O)[C@H]2C[C@@H](O)CN2C#N)c2ccc(C(C)(C)C)cc2)cn1
InChI	InChI=1S/C29H32N6O4/c1-29(2,3)20-7-10-22(11-8-20)35(28(38)24-14-23(36)17-34(24)18-30)26(19-6-5-13-31-15-19)27(37)33-21-9-12-25(39-4)32-16-21/h5-13,15-16,23-24,26,36H,14,17H2,1-4H3,(H,33,37)/t23-,24-,26?/m1/s1
InChIKey	GLQVEZMBINAIFS-LBHOTPKDSA-N
XLogP	3.41
TPSA	131.68 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(6-methoxy-3-pyridinyl)amino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-[2-[(6-methoxy-3-pyridinyl)amino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide (CID 156894064) is (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-[2-[(6-methoxy-3-pyridinyl)amino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-[2-[(6-methoxy-3-pyridinyl)amino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-[2-[(6-methoxy-3-pyridinyl)amino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide is COc1ccc(NC(=O)C(c2cccnc2)N(C(=O)[C@H]2C[C@@H](O)CN2C#N)c2ccc(C(C)(C)C)cc2)cn1.

What is the InChIKey of (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-[2-[(6-methoxy-3-pyridinyl)amino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide?

The InChIKey is GLQVEZMBINAIFS-LBHOTPKDSA-N. The full InChI is InChI=1S/C29H32N6O4/c1-29(2,3)20-7-10-22(11-8-20)35(28(38)24-14-23(36)17-34(24)18-30)26(19-6-5-13-31-15-19)27(37)33-21-9-12-25(39-4)32-16-21/h5-13,15-16,23-24,26,36H,14,17H2,1-4H3,(H,33,37)/t23-,24-,26?/m1/s1.

What are the key properties of (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-[2-[(6-methoxy-3-pyridinyl)amino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide?

(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-[2-[(6-methoxy-3-pyridinyl)amino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide has a molecular weight of 528.61 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-[2-[(6-methoxy-3-pyridinyl)amino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156894064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).