2-[(3S)-1-(4-acetylbenzoyl)-5-(2-naphthalen-1-ylethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride

C34H35ClN4O4 — CID 140741181

About 2-[(3S)-1-(4-acetylbenzoyl)-5-(2-naphthalen-1-ylethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride

2-[(3S)-1-(4-acetylbenzoyl)-5-(2-naphthalen-1-ylethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (PubChem CID 140741181) has the molecular formula C34H35ClN4O4 and a molecular weight of 599.13 g/mol. Its IUPAC name is 2-[(3S)-1-(4-acetylbenzoyl)-5-(2-naphthalen-1-ylethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[(3S)-1-(4-acetylbenzoyl)-5-(2-naphthalen-1-ylethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
• PubChem CID: 140741181
• Molecular Formula: C34H35ClN4O4
• Molecular Weight: 599.13 g/mol
• Exact Mass: 598.23
• IUPAC Name: 2-[(3S)-1-(4-acetylbenzoyl)-5-(2-naphthalen-1-ylethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
• SMILES: CNC(C)(C(N)=O)[C@@H]1CN(C(=O)c2ccc(C(C)=O)cc2)c2ccccc2N(CCc2cccc3ccccc23)C1=O.Cl
• InChI: InChI=1S/C34H34N4O4.ClH/c1-22(39)23-15-17-26(18-16-23)31(40)38-21-28(34(2,36-3)33(35)42)32(41)37(29-13-6-7-14-30(29)38)20-19-25-11-8-10-24-9-4-5-12-27(24)25;/h4-18,28,36H,19-21H2,1-3H3,(H2,35,42);1H/t28-,34?;/m1./s1
• InChIKey: IDOVSYVCHRSYHN-SETRYDJKSA-N
• XLogP: 4.78
• TPSA: 112.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.13
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(4-acetylbenzoyl)-5-(2-naphthalen-1-ylethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?

The IUPAC name of 2-[(3S)-1-(4-acetylbenzoyl)-5-(2-naphthalen-1-ylethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (CID 140741181) is 2-[(3S)-1-(4-acetylbenzoyl)-5-(2-naphthalen-1-ylethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

What is the SMILES notation for 2-[(3S)-1-(4-acetylbenzoyl)-5-(2-naphthalen-1-ylethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?

The canonical SMILES for 2-[(3S)-1-(4-acetylbenzoyl)-5-(2-naphthalen-1-ylethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is CNC(C)(C(N)=O)[C@@H]1CN(C(=O)c2ccc(C(C)=O)cc2)c2ccccc2N(CCc2cccc3ccccc23)C1=O.Cl.

What is the InChIKey of 2-[(3S)-1-(4-acetylbenzoyl)-5-(2-naphthalen-1-ylethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?

The InChIKey is IDOVSYVCHRSYHN-SETRYDJKSA-N. The full InChI is InChI=1S/C34H34N4O4.ClH/c1-22(39)23-15-17-26(18-16-23)31(40)38-21-28(34(2,36-3)33(35)42)32(41)37(29-13-6-7-14-30(29)38)20-19-25-11-8-10-24-9-4-5-12-27(24)25;/h4-18,28,36H,19-21H2,1-3H3,(H2,35,42);1H/t28-,34?;/m1./s1.

What are the key properties of 2-[(3S)-1-(4-acetylbenzoyl)-5-(2-naphthalen-1-ylethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?

2-[(3S)-1-(4-acetylbenzoyl)-5-(2-naphthalen-1-ylethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride has a molecular weight of 599.13 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-(4-acetylbenzoyl)-5-(2-naphthalen-1-ylethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is sourced from PubChem (CID 140741181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).