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

C31H32N4O6 — CID 59121019

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

3-[[2-[(3S)-3-(benzylamino)-4-oxo-1-(3-phenylpropanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid (PubChem CID 59121019) has the molecular formula C31H32N4O6 and a molecular weight of 556.62 g/mol. Its IUPAC name is 3-[[2-[(3S)-3-(benzylamino)-4-oxo-1-(3-phenylpropanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[(3S)-3-(benzylamino)-4-oxo-1-(3-phenylpropanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
• PubChem CID: 59121019
• Molecular Formula: C31H32N4O6
• Molecular Weight: 556.62 g/mol
• Exact Mass: 556.23
• IUPAC Name: 3-[[2-[(3S)-3-(benzylamino)-4-oxo-1-(3-phenylpropanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
• SMILES: O=CC(CC(=O)O)NC(=O)CN1C(=O)[C@@H](NCc2ccccc2)CN(C(=O)CCc2ccccc2)c2ccccc21
• InChI: InChI=1S/C31H32N4O6/c36-21-24(17-30(39)40)33-28(37)20-35-27-14-8-7-13-26(27)34(29(38)16-15-22-9-3-1-4-10-22)19-25(31(35)41)32-18-23-11-5-2-6-12-23/h1-14,21,24-25,32H,15-20H2,(H,33,37)(H,39,40)/t24?,25-/m0/s1
• InChIKey: YTWDKNWZNJXJEE-BBMPLOMVSA-N
• XLogP: 2.32
• TPSA: 136.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.62
LogP ≤ 5	2.32
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 3-[[2-[(3S)-3-(benzylamino)-4-oxo-1-(3-phenylpropanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[2-[(3S)-3-(benzylamino)-4-oxo-1-(3-phenylpropanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid (CID 59121019) is 3-[[2-[(3S)-3-(benzylamino)-4-oxo-1-(3-phenylpropanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid.

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

The canonical SMILES for 3-[[2-[(3S)-3-(benzylamino)-4-oxo-1-(3-phenylpropanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid is O=CC(CC(=O)O)NC(=O)CN1C(=O)[C@@H](NCc2ccccc2)CN(C(=O)CCc2ccccc2)c2ccccc21.

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

The InChIKey is YTWDKNWZNJXJEE-BBMPLOMVSA-N. The full InChI is InChI=1S/C31H32N4O6/c36-21-24(17-30(39)40)33-28(37)20-35-27-14-8-7-13-26(27)34(29(38)16-15-22-9-3-1-4-10-22)19-25(31(35)41)32-18-23-11-5-2-6-12-23/h1-14,21,24-25,32H,15-20H2,(H,33,37)(H,39,40)/t24?,25-/m0/s1.

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

3-[[2-[(3S)-3-(benzylamino)-4-oxo-1-(3-phenylpropanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 556.62 g/mol, XLogP of 2.32, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(3S)-3-(benzylamino)-4-oxo-1-(3-phenylpropanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59121019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).