3-[[2-[3-[(2,6-dichlorophenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid

C27H22Cl2N4O7S — CID 20711632

About 3-[[2-[3-[(2,6-dichlorophenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid

3-[[2-[3-[(2,6-dichlorophenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid (PubChem CID 20711632) has the molecular formula C27H22Cl2N4O7S and a molecular weight of 617.47 g/mol. Its IUPAC name is 3-[[2-[3-[(2,6-dichlorophenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[3-[(2,6-dichlorophenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid
• PubChem CID: 20711632
• Molecular Formula: C27H22Cl2N4O7S
• Molecular Weight: 617.47 g/mol
• Exact Mass: 616.06
• IUPAC Name: 3-[[2-[3-[(2,6-dichlorophenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid
• SMILES: O=CC(CC(=O)O)NC(=O)CN1C(=O)C(NS(=O)(=O)c2c(Cl)cccc2Cl)N=C(c2ccccc2)c2ccccc21
• InChI: InChI=1S/C27H22Cl2N4O7S/c28-19-10-6-11-20(29)25(19)41(39,40)32-26-27(38)33(14-22(35)30-17(15-34)13-23(36)37)21-12-5-4-9-18(21)24(31-26)16-7-2-1-3-8-16/h1-12,15,17,26,32H,13-14H2,(H,30,35)(H,36,37)
• InChIKey: YIYXBZINOPENAD-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 162.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.47
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-[(2,6-dichlorophenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[2-[3-[(2,6-dichlorophenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid (CID 20711632) is 3-[[2-[3-[(2,6-dichlorophenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[2-[3-[(2,6-dichlorophenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[2-[3-[(2,6-dichlorophenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid is O=CC(CC(=O)O)NC(=O)CN1C(=O)C(NS(=O)(=O)c2c(Cl)cccc2Cl)N=C(c2ccccc2)c2ccccc21.

What is the InChIKey of 3-[[2-[3-[(2,6-dichlorophenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid?

The InChIKey is YIYXBZINOPENAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N4O7S/c28-19-10-6-11-20(29)25(19)41(39,40)32-26-27(38)33(14-22(35)30-17(15-34)13-23(36)37)21-12-5-4-9-18(21)24(31-26)16-7-2-1-3-8-16/h1-12,15,17,26,32H,13-14H2,(H,30,35)(H,36,37).

What are the key properties of 3-[[2-[3-[(2,6-dichlorophenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid?

3-[[2-[3-[(2,6-dichlorophenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 617.47 g/mol, XLogP of 2.64, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[3-[(2,6-dichlorophenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 20711632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).