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

C27H30N4O8 — CID 18465688

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

3-[[2-[1-acetyl-3-[(4-methoxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid (PubChem CID 18465688) has the molecular formula C27H30N4O8 and a molecular weight of 538.56 g/mol. Its IUPAC name is 3-[[2-[1-acetyl-3-[(4-methoxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[1-acetyl-3-[(4-methoxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
• PubChem CID: 18465688
• Molecular Formula: C27H30N4O8
• Molecular Weight: 538.56 g/mol
• Exact Mass: 538.21
• IUPAC Name: 3-[[2-[1-acetyl-3-[(4-methoxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
• SMILES: COc1c(C)cc(C(=O)NC2CN(C(C)=O)c3ccccc3N(CC(=O)NC(C=O)CC(=O)O)C2=O)cc1C
• InChI: InChI=1S/C27H30N4O8/c1-15-9-18(10-16(2)25(15)39-4)26(37)29-20-12-30(17(3)33)21-7-5-6-8-22(21)31(27(20)38)13-23(34)28-19(14-32)11-24(35)36/h5-10,14,19-20H,11-13H2,1-4H3,(H,28,34)(H,29,37)(H,35,36)
• InChIKey: XSPGRJRTLKOCPQ-UHFFFAOYSA-N
• XLogP: 0.97
• TPSA: 162.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.56
LogP ≤ 5	0.97
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-[1-acetyl-3-[(4-methoxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[2-[1-acetyl-3-[(4-methoxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid (CID 18465688) is 3-[[2-[1-acetyl-3-[(4-methoxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid.

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

The canonical SMILES for 3-[[2-[1-acetyl-3-[(4-methoxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid is COc1c(C)cc(C(=O)NC2CN(C(C)=O)c3ccccc3N(CC(=O)NC(C=O)CC(=O)O)C2=O)cc1C.

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

The InChIKey is XSPGRJRTLKOCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O8/c1-15-9-18(10-16(2)25(15)39-4)26(37)29-20-12-30(17(3)33)21-7-5-6-8-22(21)31(27(20)38)13-23(34)28-19(14-32)11-24(35)36/h5-10,14,19-20H,11-13H2,1-4H3,(H,28,34)(H,29,37)(H,35,36).

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

3-[[2-[1-acetyl-3-[(4-methoxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 538.56 g/mol, XLogP of 0.97, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[1-acetyl-3-[(4-methoxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18465688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).