N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide

C31H30N4O5 — CID 59976283

About N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide

N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide (PubChem CID 59976283) has the molecular formula C31H30N4O5 and a molecular weight of 538.60 g/mol. Its IUPAC name is N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide
• PubChem CID: 59976283
• Molecular Formula: C31H30N4O5
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.22
• IUPAC Name: N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide
• SMILES: CC(=O)C[C@@H](C=O)NC(=O)CN1C(=O)C(NC(=O)CCc2ccccc2)N=C(c2ccccc2)c2ccccc21
• InChI: InChI=1S/C31H30N4O5/c1-21(37)18-24(20-36)32-28(39)19-35-26-15-9-8-14-25(26)29(23-12-6-3-7-13-23)34-30(31(35)40)33-27(38)17-16-22-10-4-2-5-11-22/h2-15,20,24,30H,16-19H2,1H3,(H,32,39)(H,33,38)/t24-,30?/m0/s1
• InChIKey: JJFADFQWWMQNGJ-YJJLJQPASA-N
• XLogP: 2.61
• TPSA: 125.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
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 N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide?

The IUPAC name of N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide (CID 59976283) is N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide.

What is the SMILES notation for N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide?

The canonical SMILES for N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide is CC(=O)C[C@@H](C=O)NC(=O)CN1C(=O)C(NC(=O)CCc2ccccc2)N=C(c2ccccc2)c2ccccc21.

What is the InChIKey of N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide?

The InChIKey is JJFADFQWWMQNGJ-YJJLJQPASA-N. The full InChI is InChI=1S/C31H30N4O5/c1-21(37)18-24(20-36)32-28(39)19-35-26-15-9-8-14-25(26)29(23-12-6-3-7-13-23)34-30(31(35)40)33-27(38)17-16-22-10-4-2-5-11-22/h2-15,20,24,30H,16-19H2,1H3,(H,32,39)(H,33,38)/t24-,30?/m0/s1.

What are the key properties of N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide?

N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide has a molecular weight of 538.60 g/mol, XLogP of 2.61, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide is sourced from PubChem (CID 59976283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).