2-[1-[(4-benzamidophenyl)methyl]-3-methyl-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]acetic acid

C38H38N4O7 — CID 70030576

About 2-[1-[(4-benzamidophenyl)methyl]-3-methyl-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]acetic acid

2-[1-[(4-benzamidophenyl)methyl]-3-methyl-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]acetic acid (PubChem CID 70030576) has the molecular formula C38H38N4O7 and a molecular weight of 662.74 g/mol. Its IUPAC name is 2-[1-[(4-benzamidophenyl)methyl]-3-methyl-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[(4-benzamidophenyl)methyl]-3-methyl-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]acetic acid
• PubChem CID: 70030576
• Molecular Formula: C38H38N4O7
• Molecular Weight: 662.74 g/mol
• Exact Mass: 662.27
• IUPAC Name: 2-[1-[(4-benzamidophenyl)methyl]-3-methyl-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]acetic acid
• SMILES: CC(C)(C)OC(=O)NCc1ccc(N2C(=O)C(C)(CC(=O)O)C(=O)N(Cc3ccc(NC(=O)c4ccccc4)cc3)c3ccccc32)cc1
• InChI: InChI=1S/C38H38N4O7/c1-37(2,3)49-36(48)39-23-25-16-20-29(21-17-25)42-31-13-9-8-12-30(31)41(34(46)38(4,35(42)47)22-32(43)44)24-26-14-18-28(19-15-26)40-33(45)27-10-6-5-7-11-27/h5-21H,22-24H2,1-4H3,(H,39,48)(H,40,45)(H,43,44)
• InChIKey: NLFUZYJRMSUWFT-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 145.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.74
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-benzamidophenyl)methyl]-3-methyl-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]acetic acid?

The IUPAC name of 2-[1-[(4-benzamidophenyl)methyl]-3-methyl-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]acetic acid (CID 70030576) is 2-[1-[(4-benzamidophenyl)methyl]-3-methyl-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]acetic acid.

What is the SMILES notation for 2-[1-[(4-benzamidophenyl)methyl]-3-methyl-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]acetic acid?

The canonical SMILES for 2-[1-[(4-benzamidophenyl)methyl]-3-methyl-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]acetic acid is CC(C)(C)OC(=O)NCc1ccc(N2C(=O)C(C)(CC(=O)O)C(=O)N(Cc3ccc(NC(=O)c4ccccc4)cc3)c3ccccc32)cc1.

What is the InChIKey of 2-[1-[(4-benzamidophenyl)methyl]-3-methyl-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]acetic acid?

The InChIKey is NLFUZYJRMSUWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N4O7/c1-37(2,3)49-36(48)39-23-25-16-20-29(21-17-25)42-31-13-9-8-12-30(31)41(34(46)38(4,35(42)47)22-32(43)44)24-26-14-18-28(19-15-26)40-33(45)27-10-6-5-7-11-27/h5-21H,22-24H2,1-4H3,(H,39,48)(H,40,45)(H,43,44).

What are the key properties of 2-[1-[(4-benzamidophenyl)methyl]-3-methyl-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]acetic acid?

2-[1-[(4-benzamidophenyl)methyl]-3-methyl-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]acetic acid has a molecular weight of 662.74 g/mol, XLogP of 6.66, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(4-benzamidophenyl)methyl]-3-methyl-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]acetic acid is sourced from PubChem (CID 70030576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).