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

C26H28N4O8 — CID 59947400

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

(3S)-3-[[2-[(3S)-1-acetyl-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid (PubChem CID 59947400) has the molecular formula C26H28N4O8 and a molecular weight of 524.53 g/mol. Its IUPAC name is (3S)-3-[[2-[(3S)-1-acetyl-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[2-[(3S)-1-acetyl-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
• PubChem CID: 59947400
• Molecular Formula: C26H28N4O8
• Molecular Weight: 524.53 g/mol
• Exact Mass: 524.19
• IUPAC Name: (3S)-3-[[2-[(3S)-1-acetyl-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
• SMILES: CC(=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)c2ccccc21
• InChI: InChI=1S/C26H28N4O8/c1-14-8-17(9-15(2)24(14)36)25(37)28-19-11-29(16(3)32)20-6-4-5-7-21(20)30(26(19)38)12-22(33)27-18(13-31)10-23(34)35/h4-9,13,18-19,36H,10-12H2,1-3H3,(H,27,33)(H,28,37)(H,34,35)/t18-,19-/m0/s1
• InChIKey: GQZVZIALEGYSGF-OALUTQOASA-N
• XLogP: 0.67
• TPSA: 173.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.53
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	4
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 (3S)-3-[[2-[(3S)-1-acetyl-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[2-[(3S)-1-acetyl-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid (CID 59947400) is (3S)-3-[[2-[(3S)-1-acetyl-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-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)-1-acetyl-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[2-[(3S)-1-acetyl-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid is CC(=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)c2ccccc21.

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

The InChIKey is GQZVZIALEGYSGF-OALUTQOASA-N. The full InChI is InChI=1S/C26H28N4O8/c1-14-8-17(9-15(2)24(14)36)25(37)28-19-11-29(16(3)32)20-6-4-5-7-21(20)30(26(19)38)12-22(33)27-18(13-31)10-23(34)35/h4-9,13,18-19,36H,10-12H2,1-3H3,(H,27,33)(H,28,37)(H,34,35)/t18-,19-/m0/s1.

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

(3S)-3-[[2-[(3S)-1-acetyl-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 524.53 g/mol, XLogP of 0.67, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-[(3S)-1-acetyl-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59947400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).