3-[[2-[(3S)-3-(3H-benzimidazole-5-carbonylamino)-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid

C25H24N6O8 — CID 163956221

About 3-[[2-[(3S)-3-(3H-benzimidazole-5-carbonylamino)-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid

3-[[2-[(3S)-3-(3H-benzimidazole-5-carbonylamino)-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid (PubChem CID 163956221) has the molecular formula C25H24N6O8 and a molecular weight of 536.50 g/mol. Its IUPAC name is 3-[[2-[(3S)-3-(3H-benzimidazole-5-carbonylamino)-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[(3S)-3-(3H-benzimidazole-5-carbonylamino)-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
• PubChem CID: 163956221
• Molecular Formula: C25H24N6O8
• Molecular Weight: 536.50 g/mol
• Exact Mass: 536.17
• IUPAC Name: 3-[[2-[(3S)-3-(3H-benzimidazole-5-carbonylamino)-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
• SMILES: O=CC(CC(=O)O)NC(=O)CN1C(=O)[C@@H](NC(=O)c2ccc3nc[nH]c3c2)CN(C(=O)CO)c2ccccc21
• InChI: InChI=1S/C25H24N6O8/c32-11-15(8-23(36)37)28-21(34)10-31-20-4-2-1-3-19(20)30(22(35)12-33)9-18(25(31)39)29-24(38)14-5-6-16-17(7-14)27-13-26-16/h1-7,11,13,15,18,33H,8-10,12H2,(H,26,27)(H,28,34)(H,29,38)(H,36,37)/t15?,18-/m0/s1
• InChIKey: SDPDUTRVBVXXMD-PKHIMPSTSA-N
• XLogP: -0.81
• TPSA: 202.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.50
LogP ≤ 5	-0.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(3S)-3-(3H-benzimidazole-5-carbonylamino)-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[2-[(3S)-3-(3H-benzimidazole-5-carbonylamino)-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid (CID 163956221) is 3-[[2-[(3S)-3-(3H-benzimidazole-5-carbonylamino)-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid.

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

The canonical SMILES for 3-[[2-[(3S)-3-(3H-benzimidazole-5-carbonylamino)-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid is O=CC(CC(=O)O)NC(=O)CN1C(=O)[C@@H](NC(=O)c2ccc3nc[nH]c3c2)CN(C(=O)CO)c2ccccc21.

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

The InChIKey is SDPDUTRVBVXXMD-PKHIMPSTSA-N. The full InChI is InChI=1S/C25H24N6O8/c32-11-15(8-23(36)37)28-21(34)10-31-20-4-2-1-3-19(20)30(22(35)12-33)9-18(25(31)39)29-24(38)14-5-6-16-17(7-14)27-13-26-16/h1-7,11,13,15,18,33H,8-10,12H2,(H,26,27)(H,28,34)(H,29,38)(H,36,37)/t15?,18-/m0/s1.

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

3-[[2-[(3S)-3-(3H-benzimidazole-5-carbonylamino)-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 536.50 g/mol, XLogP of -0.81, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(3S)-3-(3H-benzimidazole-5-carbonylamino)-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 163956221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).