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

C33H35ClN4O5S — CID 140741183

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

2-[(3S)-1-(4-acetylphenyl)sulfonyl-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (PubChem CID 140741183) has the molecular formula C33H35ClN4O5S and a molecular weight of 635.19 g/mol. Its IUPAC name is 2-[(3S)-1-(4-acetylphenyl)sulfonyl-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[(3S)-1-(4-acetylphenyl)sulfonyl-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
• PubChem CID: 140741183
• Molecular Formula: C33H35ClN4O5S
• Molecular Weight: 635.19 g/mol
• Exact Mass: 634.20
• IUPAC Name: 2-[(3S)-1-(4-acetylphenyl)sulfonyl-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
• SMILES: CNC(C)(C(N)=O)[C@@H]1CN(S(=O)(=O)c2ccc(C(C)=O)cc2)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O.Cl
• InChI: InChI=1S/C33H34N4O5S.ClH/c1-21-13-14-24-9-5-6-10-26(24)27(21)19-36-29-11-7-8-12-30(29)37(20-28(31(36)39)33(3,35-4)32(34)40)43(41,42)25-17-15-23(16-18-25)22(2)38;/h5-18,28,35H,19-20H2,1-4H3,(H2,34,40);1H/t28-,33?;/m1./s1
• InChIKey: XDCXOTNAUALABX-VDVGITQTSA-N
• XLogP: 4.59
• TPSA: 129.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.19
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(3S)-1-(4-acetylphenyl)sulfonyl-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (CID 140741183) is 2-[(3S)-1-(4-acetylphenyl)sulfonyl-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 2-[(3S)-1-(4-acetylphenyl)sulfonyl-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?

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

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

The InChIKey is XDCXOTNAUALABX-VDVGITQTSA-N. The full InChI is InChI=1S/C33H34N4O5S.ClH/c1-21-13-14-24-9-5-6-10-26(24)27(21)19-36-29-11-7-8-12-30(29)37(20-28(31(36)39)33(3,35-4)32(34)40)43(41,42)25-17-15-23(16-18-25)22(2)38;/h5-18,28,35H,19-20H2,1-4H3,(H2,34,40);1H/t28-,33?;/m1./s1.

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

2-[(3S)-1-(4-acetylphenyl)sulfonyl-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 635.19 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-(4-acetylphenyl)sulfonyl-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 140741183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).