(2R)-1-[[3-(cyclopentylamino)-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methanimidoylphenyl]methyl]pyrrolidine-2-carboxamide

About (2R)-1-[[3-(cyclopentylamino)-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methanimidoylphenyl]methyl]pyrrolidine-2-carboxamide

(2R)-1-[[3-(cyclopentylamino)-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methanimidoylphenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 130460106) has the molecular formula C27H36N6O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is (2R)-1-[[3-(cyclopentylamino)-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methanimidoylphenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	(2R)-1-[[3-(cyclopentylamino)-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methanimidoylphenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID	130460106
Molecular Formula	C27H36N6O3
Molecular Weight	492.62 g/mol
Exact Mass	492.28
IUPAC Name	(2R)-1-[[3-(cyclopentylamino)-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methanimidoylphenyl]methyl]pyrrolidine-2-carboxamide
SMILES	[H]/N=C/c1c(NC2CCCC2)cc(CN2CCC[C@@H]2C(N)=O)cc1C(=O)NCc1c(C)cc(C)[nH]c1=O
InChI	InChI=1S/C27H36N6O3/c1-16-10-17(2)31-27(36)22(16)14-30-26(35)20-11-18(15-33-9-5-8-24(33)25(29)34)12-23(21(20)13-28)32-19-6-3-4-7-19/h10-13,19,24,28,32H,3-9,14-15H2,1-2H3,(H2,29,34)(H,30,35)(H,31,36)/b28-13+/t24-/m1/s1
InChIKey	VNYYFXAYQMHYFC-MDHATTPZSA-N
XLogP	2.72
TPSA	144.17 Å²
H-Bond Donors	5
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[3-(cyclopentylamino)-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methanimidoylphenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-1-[[3-(cyclopentylamino)-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methanimidoylphenyl]methyl]pyrrolidine-2-carboxamide (CID 130460106) is (2R)-1-[[3-(cyclopentylamino)-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methanimidoylphenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-1-[[3-(cyclopentylamino)-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methanimidoylphenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-1-[[3-(cyclopentylamino)-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methanimidoylphenyl]methyl]pyrrolidine-2-carboxamide is [H]/N=C/c1c(NC2CCCC2)cc(CN2CCC[C@@H]2C(N)=O)cc1C(=O)NCc1c(C)cc(C)[nH]c1=O.

What is the InChIKey of (2R)-1-[[3-(cyclopentylamino)-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methanimidoylphenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is VNYYFXAYQMHYFC-MDHATTPZSA-N. The full InChI is InChI=1S/C27H36N6O3/c1-16-10-17(2)31-27(36)22(16)14-30-26(35)20-11-18(15-33-9-5-8-24(33)25(29)34)12-23(21(20)13-28)32-19-6-3-4-7-19/h10-13,19,24,28,32H,3-9,14-15H2,1-2H3,(H2,29,34)(H,30,35)(H,31,36)/b28-13+/t24-/m1/s1.

What are the key properties of (2R)-1-[[3-(cyclopentylamino)-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methanimidoylphenyl]methyl]pyrrolidine-2-carboxamide?

(2R)-1-[[3-(cyclopentylamino)-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methanimidoylphenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 492.62 g/mol, XLogP of 2.72, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[[3-(cyclopentylamino)-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methanimidoylphenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 130460106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).