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

C31H30N4O7 — CID 59947876

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

(3S)-3-[[2-[(3S)-3-benzamido-4-oxo-1-(3-phenylpropanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid (PubChem CID 59947876) has the molecular formula C31H30N4O7 and a molecular weight of 570.60 g/mol. Its IUPAC name is (3S)-3-[[2-[(3S)-3-benzamido-4-oxo-1-(3-phenylpropanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[2-[(3S)-3-benzamido-4-oxo-1-(3-phenylpropanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
• PubChem CID: 59947876
• Molecular Formula: C31H30N4O7
• Molecular Weight: 570.60 g/mol
• Exact Mass: 570.21
• IUPAC Name: (3S)-3-[[2-[(3S)-3-benzamido-4-oxo-1-(3-phenylpropanoyl)-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)c2ccccc2)CN(C(=O)CCc2ccccc2)c2ccccc21
• InChI: InChI=1S/C31H30N4O7/c36-20-23(17-29(39)40)32-27(37)19-35-26-14-8-7-13-25(26)34(28(38)16-15-21-9-3-1-4-10-21)18-24(31(35)42)33-30(41)22-11-5-2-6-12-22/h1-14,20,23-24H,15-19H2,(H,32,37)(H,33,41)(H,39,40)/t23-,24-/m0/s1
• InChIKey: IHZCKIDHIXJQLJ-ZEQRLZLVSA-N
• XLogP: 1.96
• TPSA: 153.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.60
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-benzamido-4-oxo-1-(3-phenylpropanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[2-[(3S)-3-benzamido-4-oxo-1-(3-phenylpropanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid (CID 59947876) is (3S)-3-[[2-[(3S)-3-benzamido-4-oxo-1-(3-phenylpropanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid.

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

The canonical SMILES for (3S)-3-[[2-[(3S)-3-benzamido-4-oxo-1-(3-phenylpropanoyl)-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)c2ccccc2)CN(C(=O)CCc2ccccc2)c2ccccc21.

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

The InChIKey is IHZCKIDHIXJQLJ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C31H30N4O7/c36-20-23(17-29(39)40)32-27(37)19-35-26-14-8-7-13-25(26)34(28(38)16-15-21-9-3-1-4-10-21)18-24(31(35)42)33-30(41)22-11-5-2-6-12-22/h1-14,20,23-24H,15-19H2,(H,32,37)(H,33,41)(H,39,40)/t23-,24-/m0/s1.

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

(3S)-3-[[2-[(3S)-3-benzamido-4-oxo-1-(3-phenylpropanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 570.60 g/mol, XLogP of 1.96, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-[(3S)-3-benzamido-4-oxo-1-(3-phenylpropanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59947876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).