benzyl 2-[(3S)-3-benzamido-4-oxo-1-(3-oxobutanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate

C29H27N3O6 — CID 57080557

About benzyl 2-[(3S)-3-benzamido-4-oxo-1-(3-oxobutanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate

benzyl 2-[(3S)-3-benzamido-4-oxo-1-(3-oxobutanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate (PubChem CID 57080557) has the molecular formula C29H27N3O6 and a molecular weight of 513.55 g/mol. Its IUPAC name is benzyl 2-[(3S)-3-benzamido-4-oxo-1-(3-oxobutanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate.

Molecular Properties

• Compound Name: benzyl 2-[(3S)-3-benzamido-4-oxo-1-(3-oxobutanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate
• PubChem CID: 57080557
• Molecular Formula: C29H27N3O6
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.19
• IUPAC Name: benzyl 2-[(3S)-3-benzamido-4-oxo-1-(3-oxobutanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate
• SMILES: CC(=O)CC(=O)N1C[C@H](NC(=O)c2ccccc2)C(=O)N(CC(=O)OCc2ccccc2)c2ccccc21
• InChI: InChI=1S/C29H27N3O6/c1-20(33)16-26(34)31-17-23(30-28(36)22-12-6-3-7-13-22)29(37)32(25-15-9-8-14-24(25)31)18-27(35)38-19-21-10-4-2-5-11-21/h2-15,23H,16-19H2,1H3,(H,30,36)/t23-/m0/s1
• InChIKey: MFXTYVJORROARR-QHCPKHFHSA-N
• XLogP: 2.89
• TPSA: 113.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(3S)-3-benzamido-4-oxo-1-(3-oxobutanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate?

The IUPAC name of benzyl 2-[(3S)-3-benzamido-4-oxo-1-(3-oxobutanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate (CID 57080557) is benzyl 2-[(3S)-3-benzamido-4-oxo-1-(3-oxobutanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate.

What is the SMILES notation for benzyl 2-[(3S)-3-benzamido-4-oxo-1-(3-oxobutanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate?

The canonical SMILES for benzyl 2-[(3S)-3-benzamido-4-oxo-1-(3-oxobutanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate is CC(=O)CC(=O)N1C[C@H](NC(=O)c2ccccc2)C(=O)N(CC(=O)OCc2ccccc2)c2ccccc21.

What is the InChIKey of benzyl 2-[(3S)-3-benzamido-4-oxo-1-(3-oxobutanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate?

The InChIKey is MFXTYVJORROARR-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H27N3O6/c1-20(33)16-26(34)31-17-23(30-28(36)22-12-6-3-7-13-22)29(37)32(25-15-9-8-14-24(25)31)18-27(35)38-19-21-10-4-2-5-11-21/h2-15,23H,16-19H2,1H3,(H,30,36)/t23-/m0/s1.

What are the key properties of benzyl 2-[(3S)-3-benzamido-4-oxo-1-(3-oxobutanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate?

benzyl 2-[(3S)-3-benzamido-4-oxo-1-(3-oxobutanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate has a molecular weight of 513.55 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[(3S)-3-benzamido-4-oxo-1-(3-oxobutanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate is sourced from PubChem (CID 57080557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).