5-benzyl-N-(2-methylpropyl)-4-oxo-N-[3-oxo-3-(2-phenylethylamino)propyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C30H37N5O3 — CID 46049920

About 5-benzyl-N-(2-methylpropyl)-4-oxo-N-[3-oxo-3-(2-phenylethylamino)propyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

5-benzyl-N-(2-methylpropyl)-4-oxo-N-[3-oxo-3-(2-phenylethylamino)propyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 46049920) has the molecular formula C30H37N5O3 and a molecular weight of 515.66 g/mol. Its IUPAC name is 5-benzyl-N-(2-methylpropyl)-4-oxo-N-[3-oxo-3-(2-phenylethylamino)propyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

• Compound Name: 5-benzyl-N-(2-methylpropyl)-4-oxo-N-[3-oxo-3-(2-phenylethylamino)propyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• PubChem CID: 46049920
• Molecular Formula: C30H37N5O3
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.29
• IUPAC Name: 5-benzyl-N-(2-methylpropyl)-4-oxo-N-[3-oxo-3-(2-phenylethylamino)propyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• SMILES: CC(C)CN(CCC(=O)NCCc1ccccc1)C(=O)c1cc2n(n1)CCCN(Cc1ccccc1)C2=O
• InChI: InChI=1S/C30H37N5O3/c1-23(2)21-34(19-15-28(36)31-16-14-24-10-5-3-6-11-24)29(37)26-20-27-30(38)33(17-9-18-35(27)32-26)22-25-12-7-4-8-13-25/h3-8,10-13,20,23H,9,14-19,21-22H2,1-2H3,(H,31,36)
• InChIKey: NSRHIEVADKOCLK-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-(2-methylpropyl)-4-oxo-N-[3-oxo-3-(2-phenylethylamino)propyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The IUPAC name of 5-benzyl-N-(2-methylpropyl)-4-oxo-N-[3-oxo-3-(2-phenylethylamino)propyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 46049920) is 5-benzyl-N-(2-methylpropyl)-4-oxo-N-[3-oxo-3-(2-phenylethylamino)propyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

What is the SMILES notation for 5-benzyl-N-(2-methylpropyl)-4-oxo-N-[3-oxo-3-(2-phenylethylamino)propyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The canonical SMILES for 5-benzyl-N-(2-methylpropyl)-4-oxo-N-[3-oxo-3-(2-phenylethylamino)propyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is CC(C)CN(CCC(=O)NCCc1ccccc1)C(=O)c1cc2n(n1)CCCN(Cc1ccccc1)C2=O.

What is the InChIKey of 5-benzyl-N-(2-methylpropyl)-4-oxo-N-[3-oxo-3-(2-phenylethylamino)propyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The InChIKey is NSRHIEVADKOCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O3/c1-23(2)21-34(19-15-28(36)31-16-14-24-10-5-3-6-11-24)29(37)26-20-27-30(38)33(17-9-18-35(27)32-26)22-25-12-7-4-8-13-25/h3-8,10-13,20,23H,9,14-19,21-22H2,1-2H3,(H,31,36).

What are the key properties of 5-benzyl-N-(2-methylpropyl)-4-oxo-N-[3-oxo-3-(2-phenylethylamino)propyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

5-benzyl-N-(2-methylpropyl)-4-oxo-N-[3-oxo-3-(2-phenylethylamino)propyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 515.66 g/mol, XLogP of 3.78, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-N-(2-methylpropyl)-4-oxo-N-[3-oxo-3-(2-phenylethylamino)propyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 46049920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).