N-[(2S)-4-[(4-methoxyphenyl)methylamino]-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-6-oxo-1H-pyridine-2-carboxamide

C25H25N3O5 — CID 42597072

IUPACN-[(2S)-4-[(4-methoxyphenyl)methylamino]-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-6-oxo-1H-pyridine-2-carboxamide
SMILESCOc1ccc(CNC(=O)C(=O)[C@H](Cc2ccccc2)NC(=O)c2[nH]c(=O)ccc2C)cc1
InChIInChI=1S/C25H25N3O5/c1-16-8-13-21(29)28-22(16)24(31)27-20(14-17-6-4-3-5-7-17)23(30)25(32)26-15-18-9-11-19(33-2)12-10-18/h3-13,20H,14-15H2,1-2H3,(H,26,32)(H,27,31)(H,28,29)/t20-/m0/s1
InChIKeyFHESOODSDDZGLO-FQEVSTJZSA-N
MW447.49 g/mol
LogP1.92
Rot. Bonds9

About N-[(2S)-4-[(4-methoxyphenyl)methylamino]-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-6-oxo-1H-pyridine-2-carboxamide

N-[(2S)-4-[(4-methoxyphenyl)methylamino]-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-6-oxo-1H-pyridine-2-carboxamide (PubChem CID 42597072) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is N-[(2S)-4-[(4-methoxyphenyl)methylamino]-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-6-oxo-1H-pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-[(4-methoxyphenyl)methylamino]-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-6-oxo-1H-pyridine-2-carboxamide
PubChem CID42597072
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC NameN-[(2S)-4-[(4-methoxyphenyl)methylamino]-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-6-oxo-1H-pyridine-2-carboxamide
SMILESCOc1ccc(CNC(=O)C(=O)[C@H](Cc2ccccc2)NC(=O)c2[nH]c(=O)ccc2C)cc1
InChIInChI=1S/C25H25N3O5/c1-16-8-13-21(29)28-22(16)24(31)27-20(14-17-6-4-3-5-7-17)23(30)25(32)26-15-18-9-11-19(33-2)12-10-18/h3-13,20H,14-15H2,1-2H3,(H,26,32)(H,27,31)(H,28,29)/t20-/m0/s1
InChIKeyFHESOODSDDZGLO-FQEVSTJZSA-N
XLogP1.92
TPSA117.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[(4-methoxyphenyl)methylamino]-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-6-oxo-1H-pyridine-2-carboxamide?
The IUPAC name of N-[(2S)-4-[(4-methoxyphenyl)methylamino]-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-6-oxo-1H-pyridine-2-carboxamide (CID 42597072) is N-[(2S)-4-[(4-methoxyphenyl)methylamino]-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-6-oxo-1H-pyridine-2-carboxamide.
What is the SMILES notation for N-[(2S)-4-[(4-methoxyphenyl)methylamino]-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-6-oxo-1H-pyridine-2-carboxamide?
The canonical SMILES for N-[(2S)-4-[(4-methoxyphenyl)methylamino]-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-6-oxo-1H-pyridine-2-carboxamide is COc1ccc(CNC(=O)C(=O)[C@H](Cc2ccccc2)NC(=O)c2[nH]c(=O)ccc2C)cc1.
What is the InChIKey of N-[(2S)-4-[(4-methoxyphenyl)methylamino]-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-6-oxo-1H-pyridine-2-carboxamide?
The InChIKey is FHESOODSDDZGLO-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-16-8-13-21(29)28-22(16)24(31)27-20(14-17-6-4-3-5-7-17)23(30)25(32)26-15-18-9-11-19(33-2)12-10-18/h3-13,20H,14-15H2,1-2H3,(H,26,32)(H,27,31)(H,28,29)/t20-/m0/s1.
What are the key properties of N-[(2S)-4-[(4-methoxyphenyl)methylamino]-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-6-oxo-1H-pyridine-2-carboxamide?
N-[(2S)-4-[(4-methoxyphenyl)methylamino]-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-6-oxo-1H-pyridine-2-carboxamide has a molecular weight of 447.49 g/mol, XLogP of 1.92, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[(4-methoxyphenyl)methylamino]-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-6-oxo-1H-pyridine-2-carboxamide is sourced from PubChem (CID 42597072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).