N-[4-oxo-5-[2-oxo-2-(5-oxo-2-phenylmethoxyoxolan-3-yl)ethyl]-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]-3-phenylpropanamide

C31H31N3O6 — CID 57173163

About N-[4-oxo-5-[2-oxo-2-(5-oxo-2-phenylmethoxyoxolan-3-yl)ethyl]-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]-3-phenylpropanamide

N-[4-oxo-5-[2-oxo-2-(5-oxo-2-phenylmethoxyoxolan-3-yl)ethyl]-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]-3-phenylpropanamide (PubChem CID 57173163) has the molecular formula C31H31N3O6 and a molecular weight of 541.60 g/mol. Its IUPAC name is N-[4-oxo-5-[2-oxo-2-(5-oxo-2-phenylmethoxyoxolan-3-yl)ethyl]-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[4-oxo-5-[2-oxo-2-(5-oxo-2-phenylmethoxyoxolan-3-yl)ethyl]-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]-3-phenylpropanamide
• PubChem CID: 57173163
• Molecular Formula: C31H31N3O6
• Molecular Weight: 541.60 g/mol
• Exact Mass: 541.22
• IUPAC Name: N-[4-oxo-5-[2-oxo-2-(5-oxo-2-phenylmethoxyoxolan-3-yl)ethyl]-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]-3-phenylpropanamide
• SMILES: O=C(CCc1ccccc1)NC1CNc2ccccc2N(CC(=O)C2CC(=O)OC2OCc2ccccc2)C1=O
• InChI: InChI=1S/C31H31N3O6/c35-27(23-17-29(37)40-31(23)39-20-22-11-5-2-6-12-22)19-34-26-14-8-7-13-24(26)32-18-25(30(34)38)33-28(36)16-15-21-9-3-1-4-10-21/h1-14,23,25,31-32H,15-20H2,(H,33,36)
• InChIKey: UDOUUAHTLLERDZ-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.60
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-oxo-5-[2-oxo-2-(5-oxo-2-phenylmethoxyoxolan-3-yl)ethyl]-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]-3-phenylpropanamide?

The IUPAC name of N-[4-oxo-5-[2-oxo-2-(5-oxo-2-phenylmethoxyoxolan-3-yl)ethyl]-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]-3-phenylpropanamide (CID 57173163) is N-[4-oxo-5-[2-oxo-2-(5-oxo-2-phenylmethoxyoxolan-3-yl)ethyl]-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]-3-phenylpropanamide.

What is the SMILES notation for N-[4-oxo-5-[2-oxo-2-(5-oxo-2-phenylmethoxyoxolan-3-yl)ethyl]-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]-3-phenylpropanamide?

The canonical SMILES for N-[4-oxo-5-[2-oxo-2-(5-oxo-2-phenylmethoxyoxolan-3-yl)ethyl]-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]-3-phenylpropanamide is O=C(CCc1ccccc1)NC1CNc2ccccc2N(CC(=O)C2CC(=O)OC2OCc2ccccc2)C1=O.

What is the InChIKey of N-[4-oxo-5-[2-oxo-2-(5-oxo-2-phenylmethoxyoxolan-3-yl)ethyl]-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]-3-phenylpropanamide?

The InChIKey is UDOUUAHTLLERDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O6/c35-27(23-17-29(37)40-31(23)39-20-22-11-5-2-6-12-22)19-34-26-14-8-7-13-24(26)32-18-25(30(34)38)33-28(36)16-15-21-9-3-1-4-10-21/h1-14,23,25,31-32H,15-20H2,(H,33,36).

What are the key properties of N-[4-oxo-5-[2-oxo-2-(5-oxo-2-phenylmethoxyoxolan-3-yl)ethyl]-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]-3-phenylpropanamide?

N-[4-oxo-5-[2-oxo-2-(5-oxo-2-phenylmethoxyoxolan-3-yl)ethyl]-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]-3-phenylpropanamide has a molecular weight of 541.60 g/mol, XLogP of 3.24, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-oxo-5-[2-oxo-2-(5-oxo-2-phenylmethoxyoxolan-3-yl)ethyl]-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]-3-phenylpropanamide is sourced from PubChem (CID 57173163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).