benzyl N-[[4-[5-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;buta-1,3-diene

C34H35N5O5 — CID 142317020

About benzyl N-[[4-[5-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;buta-1,3-diene

benzyl N-[[4-[5-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;buta-1,3-diene (PubChem CID 142317020) has the molecular formula C34H35N5O5 and a molecular weight of 593.68 g/mol. Its IUPAC name is benzyl N-[[4-[5-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;buta-1,3-diene.

Molecular Properties

• Compound Name: benzyl N-[[4-[5-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;buta-1,3-diene
• PubChem CID: 142317020
• Molecular Formula: C34H35N5O5
• Molecular Weight: 593.68 g/mol
• Exact Mass: 593.26
• IUPAC Name: benzyl N-[[4-[5-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;buta-1,3-diene
• SMILES: C=CC=C.Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2ccc(CNC(=O)OCc3ccccc3)cc2)n1
• InChI: InChI=1S/C30H29N5O5.C4H6/c1-20-16-26(29(38)33-25(27(36)28(31)37)17-21-8-4-2-5-9-21)35(34-20)24-14-12-22(13-15-24)18-32-30(39)40-19-23-10-6-3-7-11-23;1-3-4-2/h2-16,25H,17-19H2,1H3,(H2,31,37)(H,32,39)(H,33,38);3-4H,1-2H2
• InChIKey: TXKOMRHSYHIHEQ-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 145.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.68
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[4-[5-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;buta-1,3-diene?

The IUPAC name of benzyl N-[[4-[5-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;buta-1,3-diene (CID 142317020) is benzyl N-[[4-[5-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;buta-1,3-diene.

What is the SMILES notation for benzyl N-[[4-[5-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;buta-1,3-diene?

The canonical SMILES for benzyl N-[[4-[5-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;buta-1,3-diene is C=CC=C.Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2ccc(CNC(=O)OCc3ccccc3)cc2)n1.

What is the InChIKey of benzyl N-[[4-[5-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;buta-1,3-diene?

The InChIKey is TXKOMRHSYHIHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O5.C4H6/c1-20-16-26(29(38)33-25(27(36)28(31)37)17-21-8-4-2-5-9-21)35(34-20)24-14-12-22(13-15-24)18-32-30(39)40-19-23-10-6-3-7-11-23;1-3-4-2/h2-16,25H,17-19H2,1H3,(H2,31,37)(H,32,39)(H,33,38);3-4H,1-2H2.

What are the key properties of benzyl N-[[4-[5-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;buta-1,3-diene?

benzyl N-[[4-[5-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;buta-1,3-diene has a molecular weight of 593.68 g/mol, XLogP of 4.36, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[[4-[5-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;buta-1,3-diene is sourced from PubChem (CID 142317020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).