3-[[2-[1-(2-methoxyacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid

C29H28N4O8 — CID 18465865

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

3-[[2-[1-(2-methoxyacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid (PubChem CID 18465865) has the molecular formula C29H28N4O8 and a molecular weight of 560.56 g/mol. Its IUPAC name is 3-[[2-[1-(2-methoxyacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[1-(2-methoxyacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
• PubChem CID: 18465865
• Molecular Formula: C29H28N4O8
• Molecular Weight: 560.56 g/mol
• Exact Mass: 560.19
• IUPAC Name: 3-[[2-[1-(2-methoxyacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
• SMILES: COCC(=O)N1CC(NC(=O)c2cccc3ccccc23)C(=O)N(CC(=O)NC(C=O)CC(=O)O)c2ccccc21
• InChI: InChI=1S/C29H28N4O8/c1-41-17-26(36)32-14-22(31-28(39)21-10-6-8-18-7-2-3-9-20(18)21)29(40)33(24-12-5-4-11-23(24)32)15-25(35)30-19(16-34)13-27(37)38/h2-12,16,19,22H,13-15,17H2,1H3,(H,30,35)(H,31,39)(H,37,38)
• InChIKey: WSFRWLFFMWVIPJ-UHFFFAOYSA-N
• XLogP: 1.12
• TPSA: 162.42 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	560.56
LogP ≤ 5	1.12
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-(2-methoxyacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[2-[1-(2-methoxyacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid (CID 18465865) is 3-[[2-[1-(2-methoxyacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid.

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

The canonical SMILES for 3-[[2-[1-(2-methoxyacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid is COCC(=O)N1CC(NC(=O)c2cccc3ccccc23)C(=O)N(CC(=O)NC(C=O)CC(=O)O)c2ccccc21.

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

The InChIKey is WSFRWLFFMWVIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O8/c1-41-17-26(36)32-14-22(31-28(39)21-10-6-8-18-7-2-3-9-20(18)21)29(40)33(24-12-5-4-11-23(24)32)15-25(35)30-19(16-34)13-27(37)38/h2-12,16,19,22H,13-15,17H2,1H3,(H,30,35)(H,31,39)(H,37,38).

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

3-[[2-[1-(2-methoxyacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 560.56 g/mol, XLogP of 1.12, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[1-(2-methoxyacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18465865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).