tert-butyl N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-1-(4-nitrobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate

C33H32N4O6 — CID 122531527

About tert-butyl N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-1-(4-nitrobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate

tert-butyl N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-1-(4-nitrobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate (PubChem CID 122531527) has the molecular formula C33H32N4O6 and a molecular weight of 580.64 g/mol. Its IUPAC name is tert-butyl N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-1-(4-nitrobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-1-(4-nitrobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate
• PubChem CID: 122531527
• Molecular Formula: C33H32N4O6
• Molecular Weight: 580.64 g/mol
• Exact Mass: 580.23
• IUPAC Name: tert-butyl N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-1-(4-nitrobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate
• SMILES: Cc1ccc2ccccc2c1CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)CN(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21
• InChI: InChI=1S/C33H32N4O6/c1-21-13-14-22-9-5-6-10-25(22)26(21)19-35-28-11-7-8-12-29(28)36(30(38)23-15-17-24(18-16-23)37(41)42)20-27(31(35)39)34-32(40)43-33(2,3)4/h5-18,27H,19-20H2,1-4H3,(H,34,40)/t27-/m0/s1
• InChIKey: UNYYVRDDBIWRPM-MHZLTWQESA-N
• XLogP: 6.14
• TPSA: 122.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.64
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-1-(4-nitrobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-1-(4-nitrobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate (CID 122531527) is tert-butyl N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-1-(4-nitrobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-1-(4-nitrobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-1-(4-nitrobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate is Cc1ccc2ccccc2c1CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)CN(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21.

What is the InChIKey of tert-butyl N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-1-(4-nitrobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate?

The InChIKey is UNYYVRDDBIWRPM-MHZLTWQESA-N. The full InChI is InChI=1S/C33H32N4O6/c1-21-13-14-22-9-5-6-10-25(22)26(21)19-35-28-11-7-8-12-29(28)36(30(38)23-15-17-24(18-16-23)37(41)42)20-27(31(35)39)34-32(40)43-33(2,3)4/h5-18,27H,19-20H2,1-4H3,(H,34,40)/t27-/m0/s1.

What are the key properties of tert-butyl N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-1-(4-nitrobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate?

tert-butyl N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-1-(4-nitrobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate has a molecular weight of 580.64 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-1-(4-nitrobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate is sourced from PubChem (CID 122531527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).