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

C34H35ClN4O4 — CID 135305146

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

N-[(3S)-1-(4-acetylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (PubChem CID 135305146) has the molecular formula C34H35ClN4O4 and a molecular weight of 599.13 g/mol. Its IUPAC name is N-[(3S)-1-(4-acetylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(3S)-1-(4-acetylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
• PubChem CID: 135305146
• Molecular Formula: C34H35ClN4O4
• Molecular Weight: 599.13 g/mol
• Exact Mass: 598.23
• IUPAC Name: N-[(3S)-1-(4-acetylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
• SMILES: CNC(C)C(=O)N[C@H]1CN(C(=O)c2ccc(C(C)=O)cc2)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O.Cl
• InChI: InChI=1S/C34H34N4O4.ClH/c1-21-13-14-25-9-5-6-10-27(25)28(21)19-37-30-11-7-8-12-31(30)38(20-29(34(37)42)36-32(40)22(2)35-4)33(41)26-17-15-24(16-18-26)23(3)39;/h5-18,22,29,35H,19-20H2,1-4H3,(H,36,40);1H/t22?,29-;/m0./s1
• InChIKey: JLUNEBCXMCETGH-HURRXZTCSA-N
• XLogP: 5.06
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.13
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(3S)-1-(4-acetylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (CID 135305146) is N-[(3S)-1-(4-acetylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

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

The canonical SMILES for N-[(3S)-1-(4-acetylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is CNC(C)C(=O)N[C@H]1CN(C(=O)c2ccc(C(C)=O)cc2)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O.Cl.

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

The InChIKey is JLUNEBCXMCETGH-HURRXZTCSA-N. The full InChI is InChI=1S/C34H34N4O4.ClH/c1-21-13-14-25-9-5-6-10-27(25)28(21)19-37-30-11-7-8-12-31(30)38(20-29(34(37)42)36-32(40)22(2)35-4)33(41)26-17-15-24(16-18-26)23(3)39;/h5-18,22,29,35H,19-20H2,1-4H3,(H,36,40);1H/t22?,29-;/m0./s1.

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

N-[(3S)-1-(4-acetylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-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 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-(4-acetylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is sourced from PubChem (CID 135305146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).