tert-butyl 2-[5-(3-isocyanophenyl)-3-[(4-methylphenyl)sulfonylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate

C29H28N4O5S — CID 10506730

About tert-butyl 2-[5-(3-isocyanophenyl)-3-[(4-methylphenyl)sulfonylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate

tert-butyl 2-[5-(3-isocyanophenyl)-3-[(4-methylphenyl)sulfonylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate (PubChem CID 10506730) has the molecular formula C29H28N4O5S and a molecular weight of 544.63 g/mol. Its IUPAC name is tert-butyl 2-[5-(3-isocyanophenyl)-3-[(4-methylphenyl)sulfonylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[5-(3-isocyanophenyl)-3-[(4-methylphenyl)sulfonylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate
• PubChem CID: 10506730
• Molecular Formula: C29H28N4O5S
• Molecular Weight: 544.63 g/mol
• Exact Mass: 544.18
• IUPAC Name: tert-butyl 2-[5-(3-isocyanophenyl)-3-[(4-methylphenyl)sulfonylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate
• SMILES: [C-]#[N+]c1cccc(C2=NC(NS(=O)(=O)c3ccc(C)cc3)C(=O)N(CC(=O)OC(C)(C)C)c3ccccc32)c1
• InChI: InChI=1S/C29H28N4O5S/c1-19-13-15-22(16-14-19)39(36,37)32-27-28(35)33(18-25(34)38-29(2,3)4)24-12-7-6-11-23(24)26(31-27)20-9-8-10-21(17-20)30-5/h6-17,27,32H,18H2,1-4H3
• InChIKey: WARZRBOIDWRFSS-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 109.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.63
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-(3-isocyanophenyl)-3-[(4-methylphenyl)sulfonylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate?

The IUPAC name of tert-butyl 2-[5-(3-isocyanophenyl)-3-[(4-methylphenyl)sulfonylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate (CID 10506730) is tert-butyl 2-[5-(3-isocyanophenyl)-3-[(4-methylphenyl)sulfonylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate.

What is the SMILES notation for tert-butyl 2-[5-(3-isocyanophenyl)-3-[(4-methylphenyl)sulfonylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate?

The canonical SMILES for tert-butyl 2-[5-(3-isocyanophenyl)-3-[(4-methylphenyl)sulfonylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate is [C-]#[N+]c1cccc(C2=NC(NS(=O)(=O)c3ccc(C)cc3)C(=O)N(CC(=O)OC(C)(C)C)c3ccccc32)c1.

What is the InChIKey of tert-butyl 2-[5-(3-isocyanophenyl)-3-[(4-methylphenyl)sulfonylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate?

The InChIKey is WARZRBOIDWRFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O5S/c1-19-13-15-22(16-14-19)39(36,37)32-27-28(35)33(18-25(34)38-29(2,3)4)24-12-7-6-11-23(24)26(31-27)20-9-8-10-21(17-20)30-5/h6-17,27,32H,18H2,1-4H3.

What are the key properties of tert-butyl 2-[5-(3-isocyanophenyl)-3-[(4-methylphenyl)sulfonylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate?

tert-butyl 2-[5-(3-isocyanophenyl)-3-[(4-methylphenyl)sulfonylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate has a molecular weight of 544.63 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-(3-isocyanophenyl)-3-[(4-methylphenyl)sulfonylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate is sourced from PubChem (CID 10506730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).