N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-[3-(benzamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide

C29H27N5O4 — CID 142753710

About N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-[3-(benzamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide

N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-[3-(benzamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 142753710) has the molecular formula C29H27N5O4 and a molecular weight of 509.57 g/mol. Its IUPAC name is N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-[3-(benzamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-[3-(benzamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 142753710
• Molecular Formula: C29H27N5O4
• Molecular Weight: 509.57 g/mol
• Exact Mass: 509.21
• IUPAC Name: N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-[3-(benzamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: Cc1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)n(-c2cccc(CNC(=O)c3ccccc3)c2)n1
• InChI: InChI=1S/C29H27N5O4/c1-19-15-25(29(38)32-24(26(35)27(30)36)17-20-9-4-2-5-10-20)34(33-19)23-14-8-11-21(16-23)18-31-28(37)22-12-6-3-7-13-22/h2-16,24H,17-18H2,1H3,(H2,30,36)(H,31,37)(H,32,38)/t24-/m0/s1
• InChIKey: MFRWESBAIAOFSU-DEOSSOPVSA-N
• XLogP: 2.51
• TPSA: 136.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.57
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-[3-(benzamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide?

The IUPAC name of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-[3-(benzamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide (CID 142753710) is N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-[3-(benzamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-[3-(benzamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide?

The canonical SMILES for N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-[3-(benzamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide is Cc1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)n(-c2cccc(CNC(=O)c3ccccc3)c2)n1.

What is the InChIKey of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-[3-(benzamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is MFRWESBAIAOFSU-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H27N5O4/c1-19-15-25(29(38)32-24(26(35)27(30)36)17-20-9-4-2-5-10-20)34(33-19)23-14-8-11-21(16-23)18-31-28(37)22-12-6-3-7-13-22/h2-16,24H,17-18H2,1H3,(H2,30,36)(H,31,37)(H,32,38)/t24-/m0/s1.

What are the key properties of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-[3-(benzamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide?

N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-[3-(benzamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 509.57 g/mol, XLogP of 2.51, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-[3-(benzamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 142753710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).