2-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide

C31H31N3O2 — CID 140741242

About 2-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide

2-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide (PubChem CID 140741242) has the molecular formula C31H31N3O2 and a molecular weight of 477.61 g/mol. Its IUPAC name is 2-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide.

Molecular Properties

• Compound Name: 2-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
• PubChem CID: 140741242
• Molecular Formula: C31H31N3O2
• Molecular Weight: 477.61 g/mol
• Exact Mass: 477.24
• IUPAC Name: 2-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
• SMILES: CC(C(N)=O)[C@H]1CN(CCc2ccccc2)c2ccccc2N(Cc2cccc3ccccc23)C1=O
• InChI: InChI=1S/C31H31N3O2/c1-22(30(32)35)27-21-33(19-18-23-10-3-2-4-11-23)28-16-7-8-17-29(28)34(31(27)36)20-25-14-9-13-24-12-5-6-15-26(24)25/h2-17,22,27H,18-21H2,1H3,(H2,32,35)/t22?,27-/m1/s1
• InChIKey: SPKZWPGAFKUSKG-RZIURPKCSA-N
• XLogP: 5.17
• TPSA: 66.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.61
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide?

The IUPAC name of 2-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide (CID 140741242) is 2-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide.

What is the SMILES notation for 2-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide?

The canonical SMILES for 2-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide is CC(C(N)=O)[C@H]1CN(CCc2ccccc2)c2ccccc2N(Cc2cccc3ccccc23)C1=O.

What is the InChIKey of 2-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide?

The InChIKey is SPKZWPGAFKUSKG-RZIURPKCSA-N. The full InChI is InChI=1S/C31H31N3O2/c1-22(30(32)35)27-21-33(19-18-23-10-3-2-4-11-23)28-16-7-8-17-29(28)34(31(27)36)20-25-14-9-13-24-12-5-6-15-26(24)25/h2-17,22,27H,18-21H2,1H3,(H2,32,35)/t22?,27-/m1/s1.

What are the key properties of 2-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide?

2-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide has a molecular weight of 477.61 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide is sourced from PubChem (CID 140741242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).