(3S)-3-[[2-[(3S)-7-fluoro-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid

C27H29FN4O9 — CID 59947629

About (3S)-3-[[2-[(3S)-7-fluoro-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid

(3S)-3-[[2-[(3S)-7-fluoro-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid (PubChem CID 59947629) has the molecular formula C27H29FN4O9 and a molecular weight of 572.55 g/mol. Its IUPAC name is (3S)-3-[[2-[(3S)-7-fluoro-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[2-[(3S)-7-fluoro-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid
• PubChem CID: 59947629
• Molecular Formula: C27H29FN4O9
• Molecular Weight: 572.55 g/mol
• Exact Mass: 572.19
• IUPAC Name: (3S)-3-[[2-[(3S)-7-fluoro-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid
• SMILES: COCC(=O)N1C[C@H](NC(=O)c2cc(C)c(O)c(C)c2)C(=O)N(CC(=O)N[C@H](C=O)CC(=O)O)c2ccc(F)cc21
• InChI: InChI=1S/C27H29FN4O9/c1-14-6-16(7-15(2)25(14)38)26(39)30-19-10-31(23(35)13-41-3)21-8-17(28)4-5-20(21)32(27(19)40)11-22(34)29-18(12-33)9-24(36)37/h4-8,12,18-19,38H,9-11,13H2,1-3H3,(H,29,34)(H,30,39)(H,36,37)/t18-,19-/m0/s1
• InChIKey: RKKBITXDRUIZAU-OALUTQOASA-N
• XLogP: 0.43
• TPSA: 182.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.55
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	4
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)-7-fluoro-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[2-[(3S)-7-fluoro-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid (CID 59947629) is (3S)-3-[[2-[(3S)-7-fluoro-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[2-[(3S)-7-fluoro-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[2-[(3S)-7-fluoro-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid is COCC(=O)N1C[C@H](NC(=O)c2cc(C)c(O)c(C)c2)C(=O)N(CC(=O)N[C@H](C=O)CC(=O)O)c2ccc(F)cc21.

What is the InChIKey of (3S)-3-[[2-[(3S)-7-fluoro-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid?

The InChIKey is RKKBITXDRUIZAU-OALUTQOASA-N. The full InChI is InChI=1S/C27H29FN4O9/c1-14-6-16(7-15(2)25(14)38)26(39)30-19-10-31(23(35)13-41-3)21-8-17(28)4-5-20(21)32(27(19)40)11-22(34)29-18(12-33)9-24(36)37/h4-8,12,18-19,38H,9-11,13H2,1-3H3,(H,29,34)(H,30,39)(H,36,37)/t18-,19-/m0/s1.

What are the key properties of (3S)-3-[[2-[(3S)-7-fluoro-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid?

(3S)-3-[[2-[(3S)-7-fluoro-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 572.55 g/mol, XLogP of 0.43, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-[(3S)-7-fluoro-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59947629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).