(3S)-3-[[2-[(3S)-3-[(6-acetamidopyridine-2-carbonyl)amino]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid

C25H26N6O9 — CID 59947915

About (3S)-3-[[2-[(3S)-3-[(6-acetamidopyridine-2-carbonyl)amino]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid

(3S)-3-[[2-[(3S)-3-[(6-acetamidopyridine-2-carbonyl)amino]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid (PubChem CID 59947915) has the molecular formula C25H26N6O9 and a molecular weight of 554.52 g/mol. Its IUPAC name is (3S)-3-[[2-[(3S)-3-[(6-acetamidopyridine-2-carbonyl)amino]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[2-[(3S)-3-[(6-acetamidopyridine-2-carbonyl)amino]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
• PubChem CID: 59947915
• Molecular Formula: C25H26N6O9
• Molecular Weight: 554.52 g/mol
• Exact Mass: 554.18
• IUPAC Name: (3S)-3-[[2-[(3S)-3-[(6-acetamidopyridine-2-carbonyl)amino]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
• SMILES: CC(=O)Nc1cccc(C(=O)N[C@H]2CN(C(=O)CO)c3ccccc3N(CC(=O)N[C@H](C=O)CC(=O)O)C2=O)n1
• InChI: InChI=1S/C25H26N6O9/c1-14(34)26-20-8-4-5-16(28-20)24(39)29-17-10-30(22(36)13-33)18-6-2-3-7-19(18)31(25(17)40)11-21(35)27-15(12-32)9-23(37)38/h2-8,12,15,17,33H,9-11,13H2,1H3,(H,27,35)(H,29,39)(H,37,38)(H,26,28,34)/t15-,17-/m0/s1
• InChIKey: FFMHSFQGVHJOMT-RDJZCZTQSA-N
• XLogP: -1.33
• TPSA: 215.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.52
LogP ≤ 5	-1.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[(3S)-3-[(6-acetamidopyridine-2-carbonyl)amino]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[2-[(3S)-3-[(6-acetamidopyridine-2-carbonyl)amino]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid (CID 59947915) is (3S)-3-[[2-[(3S)-3-[(6-acetamidopyridine-2-carbonyl)amino]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[2-[(3S)-3-[(6-acetamidopyridine-2-carbonyl)amino]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[2-[(3S)-3-[(6-acetamidopyridine-2-carbonyl)amino]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid is CC(=O)Nc1cccc(C(=O)N[C@H]2CN(C(=O)CO)c3ccccc3N(CC(=O)N[C@H](C=O)CC(=O)O)C2=O)n1.

What is the InChIKey of (3S)-3-[[2-[(3S)-3-[(6-acetamidopyridine-2-carbonyl)amino]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?

The InChIKey is FFMHSFQGVHJOMT-RDJZCZTQSA-N. The full InChI is InChI=1S/C25H26N6O9/c1-14(34)26-20-8-4-5-16(28-20)24(39)29-17-10-30(22(36)13-33)18-6-2-3-7-19(18)31(25(17)40)11-21(35)27-15(12-32)9-23(37)38/h2-8,12,15,17,33H,9-11,13H2,1H3,(H,27,35)(H,29,39)(H,37,38)(H,26,28,34)/t15-,17-/m0/s1.

What are the key properties of (3S)-3-[[2-[(3S)-3-[(6-acetamidopyridine-2-carbonyl)amino]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?

(3S)-3-[[2-[(3S)-3-[(6-acetamidopyridine-2-carbonyl)amino]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 554.52 g/mol, XLogP of -1.33, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-[(3S)-3-[(6-acetamidopyridine-2-carbonyl)amino]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59947915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).