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

C23H23N5O9 — CID 59947726

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

(3S)-3-[[2-[(3S)-1-(2-hydroxyacetyl)-4-oxo-3-[(6-oxo-1H-pyridine-3-carbonyl)amino]-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid (PubChem CID 59947726) has the molecular formula C23H23N5O9 and a molecular weight of 513.46 g/mol. Its IUPAC name is (3S)-3-[[2-[(3S)-1-(2-hydroxyacetyl)-4-oxo-3-[(6-oxo-1H-pyridine-3-carbonyl)amino]-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[2-[(3S)-1-(2-hydroxyacetyl)-4-oxo-3-[(6-oxo-1H-pyridine-3-carbonyl)amino]-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
• PubChem CID: 59947726
• Molecular Formula: C23H23N5O9
• Molecular Weight: 513.46 g/mol
• Exact Mass: 513.15
• IUPAC Name: (3S)-3-[[2-[(3S)-1-(2-hydroxyacetyl)-4-oxo-3-[(6-oxo-1H-pyridine-3-carbonyl)amino]-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
• SMILES: O=C[C@H](CC(=O)O)NC(=O)CN1C(=O)[C@@H](NC(=O)c2ccc(=O)[nH]c2)CN(C(=O)CO)c2ccccc21
• InChI: InChI=1S/C23H23N5O9/c29-11-14(7-21(34)35)25-19(32)10-28-17-4-2-1-3-16(17)27(20(33)12-30)9-15(23(28)37)26-22(36)13-5-6-18(31)24-8-13/h1-6,8,11,14-15,30H,7,9-10,12H2,(H,24,31)(H,25,32)(H,26,36)(H,34,35)/t14-,15-/m0/s1
• InChIKey: RUXGTIQZKJEZKF-GJZGRUSLSA-N
• XLogP: -2.00
• TPSA: 206.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.46
LogP ≤ 5	-2.00
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 (3S)-3-[[2-[(3S)-1-(2-hydroxyacetyl)-4-oxo-3-[(6-oxo-1H-pyridine-3-carbonyl)amino]-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[2-[(3S)-1-(2-hydroxyacetyl)-4-oxo-3-[(6-oxo-1H-pyridine-3-carbonyl)amino]-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid (CID 59947726) is (3S)-3-[[2-[(3S)-1-(2-hydroxyacetyl)-4-oxo-3-[(6-oxo-1H-pyridine-3-carbonyl)amino]-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid.

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

The canonical SMILES for (3S)-3-[[2-[(3S)-1-(2-hydroxyacetyl)-4-oxo-3-[(6-oxo-1H-pyridine-3-carbonyl)amino]-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid is O=C[C@H](CC(=O)O)NC(=O)CN1C(=O)[C@@H](NC(=O)c2ccc(=O)[nH]c2)CN(C(=O)CO)c2ccccc21.

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

The InChIKey is RUXGTIQZKJEZKF-GJZGRUSLSA-N. The full InChI is InChI=1S/C23H23N5O9/c29-11-14(7-21(34)35)25-19(32)10-28-17-4-2-1-3-16(17)27(20(33)12-30)9-15(23(28)37)26-22(36)13-5-6-18(31)24-8-13/h1-6,8,11,14-15,30H,7,9-10,12H2,(H,24,31)(H,25,32)(H,26,36)(H,34,35)/t14-,15-/m0/s1.

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

(3S)-3-[[2-[(3S)-1-(2-hydroxyacetyl)-4-oxo-3-[(6-oxo-1H-pyridine-3-carbonyl)amino]-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 513.46 g/mol, XLogP of -2.00, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-[(3S)-1-(2-hydroxyacetyl)-4-oxo-3-[(6-oxo-1H-pyridine-3-carbonyl)amino]-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59947726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).