3-[1-methyl-7-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid

C30H31N5O6 — CID 20616289

About 3-[1-methyl-7-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid

3-[1-methyl-7-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid (PubChem CID 20616289) has the molecular formula C30H31N5O6 and a molecular weight of 557.61 g/mol. Its IUPAC name is 3-[1-methyl-7-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[1-methyl-7-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid
• PubChem CID: 20616289
• Molecular Formula: C30H31N5O6
• Molecular Weight: 557.61 g/mol
• Exact Mass: 557.23
• IUPAC Name: 3-[1-methyl-7-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid
• SMILES: Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N(C)c2ccc3c(c2)C(=O)N(CCC(=O)O)CC(=O)N3C)cc1
• InChI: InChI=1S/C30H31N5O6/c1-19-6-4-5-7-24(19)32-30(41)31-21-10-8-20(9-11-21)16-26(36)33(2)22-12-13-25-23(17-22)29(40)35(15-14-28(38)39)18-27(37)34(25)3/h4-13,17H,14-16,18H2,1-3H3,(H,38,39)(H2,31,32,41)
• InChIKey: UALLWGOQYBDXCA-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 139.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.61
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-7-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid?

The IUPAC name of 3-[1-methyl-7-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid (CID 20616289) is 3-[1-methyl-7-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid.

What is the SMILES notation for 3-[1-methyl-7-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid?

The canonical SMILES for 3-[1-methyl-7-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid is Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N(C)c2ccc3c(c2)C(=O)N(CCC(=O)O)CC(=O)N3C)cc1.

What is the InChIKey of 3-[1-methyl-7-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid?

The InChIKey is UALLWGOQYBDXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O6/c1-19-6-4-5-7-24(19)32-30(41)31-21-10-8-20(9-11-21)16-26(36)33(2)22-12-13-25-23(17-22)29(40)35(15-14-28(38)39)18-27(37)34(25)3/h4-13,17H,14-16,18H2,1-3H3,(H,38,39)(H2,31,32,41).

What are the key properties of 3-[1-methyl-7-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid?

3-[1-methyl-7-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid has a molecular weight of 557.61 g/mol, XLogP of 3.74, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-methyl-7-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid is sourced from PubChem (CID 20616289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).