3-[[2-[3-benzamido-4-oxo-1-(3-oxobutanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid

C26H26N4O8 — CID 18465663

About 3-[[2-[3-benzamido-4-oxo-1-(3-oxobutanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid

3-[[2-[3-benzamido-4-oxo-1-(3-oxobutanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid (PubChem CID 18465663) has the molecular formula C26H26N4O8 and a molecular weight of 522.51 g/mol. Its IUPAC name is 3-[[2-[3-benzamido-4-oxo-1-(3-oxobutanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[3-benzamido-4-oxo-1-(3-oxobutanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
• PubChem CID: 18465663
• Molecular Formula: C26H26N4O8
• Molecular Weight: 522.51 g/mol
• Exact Mass: 522.18
• IUPAC Name: 3-[[2-[3-benzamido-4-oxo-1-(3-oxobutanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
• SMILES: CC(=O)CC(=O)N1CC(NC(=O)c2ccccc2)C(=O)N(CC(=O)NC(C=O)CC(=O)O)c2ccccc21
• InChI: InChI=1S/C26H26N4O8/c1-16(32)11-23(34)29-13-19(28-25(37)17-7-3-2-4-8-17)26(38)30(21-10-6-5-9-20(21)29)14-22(33)27-18(15-31)12-24(35)36/h2-10,15,18-19H,11-14H2,1H3,(H,27,33)(H,28,37)(H,35,36)
• InChIKey: XQAJTHDFWMTLDQ-UHFFFAOYSA-N
• XLogP: 0.30
• TPSA: 170.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.51
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-benzamido-4-oxo-1-(3-oxobutanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[2-[3-benzamido-4-oxo-1-(3-oxobutanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid (CID 18465663) is 3-[[2-[3-benzamido-4-oxo-1-(3-oxobutanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[2-[3-benzamido-4-oxo-1-(3-oxobutanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[2-[3-benzamido-4-oxo-1-(3-oxobutanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid is CC(=O)CC(=O)N1CC(NC(=O)c2ccccc2)C(=O)N(CC(=O)NC(C=O)CC(=O)O)c2ccccc21.

What is the InChIKey of 3-[[2-[3-benzamido-4-oxo-1-(3-oxobutanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?

The InChIKey is XQAJTHDFWMTLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O8/c1-16(32)11-23(34)29-13-19(28-25(37)17-7-3-2-4-8-17)26(38)30(21-10-6-5-9-20(21)29)14-22(33)27-18(15-31)12-24(35)36/h2-10,15,18-19H,11-14H2,1H3,(H,27,33)(H,28,37)(H,35,36).

What are the key properties of 3-[[2-[3-benzamido-4-oxo-1-(3-oxobutanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?

3-[[2-[3-benzamido-4-oxo-1-(3-oxobutanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 522.51 g/mol, XLogP of 0.30, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[3-benzamido-4-oxo-1-(3-oxobutanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18465663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).