N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-[4-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxamide

C₂₉H₂₈N₄O₄ — CID 142753807

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

N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-[4-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxamide (PubChem CID 142753807) has the molecular formula C₂₉H₂₈N₄O₄ and a molecular weight of 496.57 g/mol. Its IUPAC name is N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-[4-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-[4-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxamide
• PubChem CID: 142753807
• Molecular Formula: C₂₉H₂₈N₄O₄
• Molecular Weight: 496.57 g/mol
• Exact Mass: 496.21
• IUPAC Name: N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-[4-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxamide
• SMILES: Cc1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)n(-c2ccc(COCc3ccccc3)cc2)n1
• InChI: InChI=1S/C29H28N4O4/c1-20-16-26(29(36)31-25(27(34)28(30)35)17-21-8-4-2-5-9-21)33(32-20)24-14-12-23(13-15-24)19-37-18-22-10-6-3-7-11-22/h2-16,25H,17-19H2,1H3,(H2,30,35)(H,31,36)/t25-/m0/s1
• InChIKey: UDNJNAJJVKZEPE-VWLOTQADSA-N
• XLogP: 3.29
• TPSA: 116.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.57
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
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]-5-methyl-2-[4-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxamide?

The IUPAC name of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-[4-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxamide (CID 142753807) is N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-[4-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxamide.

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

The canonical SMILES for N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-[4-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxamide is Cc1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)n(-c2ccc(COCc3ccccc3)cc2)n1.

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

The InChIKey is UDNJNAJJVKZEPE-VWLOTQADSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-20-16-26(29(36)31-25(27(34)28(30)35)17-21-8-4-2-5-9-21)33(32-20)24-14-12-23(13-15-24)19-37-18-22-10-6-3-7-11-22/h2-16,25H,17-19H2,1H3,(H2,30,35)(H,31,36)/t25-/m0/s1.

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

N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-[4-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 496.57 g/mol, XLogP of 3.29, 11 rotatable bonds, 2 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]-5-methyl-2-[4-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 142753807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142753807 — identifiers, structure, computed properties (public domain)

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