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

C26H35ClN4O4 — CID 140741170

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

2-[(3S)-5-[(2-methoxyphenyl)methyl]-1-(3-methylbutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (PubChem CID 140741170) has the molecular formula C26H35ClN4O4 and a molecular weight of 503.04 g/mol. Its IUPAC name is 2-[(3S)-5-[(2-methoxyphenyl)methyl]-1-(3-methylbutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[(3S)-5-[(2-methoxyphenyl)methyl]-1-(3-methylbutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
• PubChem CID: 140741170
• Molecular Formula: C26H35ClN4O4
• Molecular Weight: 503.04 g/mol
• Exact Mass: 502.23
• IUPAC Name: 2-[(3S)-5-[(2-methoxyphenyl)methyl]-1-(3-methylbutanoyl)-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)CC(C)C)c2ccccc2N(Cc2ccccc2OC)C1=O.Cl
• InChI: InChI=1S/C26H34N4O4.ClH/c1-17(2)14-23(31)29-16-19(26(3,28-4)25(27)33)24(32)30(21-12-8-7-11-20(21)29)15-18-10-6-9-13-22(18)34-5;/h6-13,17,19,28H,14-16H2,1-5H3,(H2,27,33);1H/t19-,26?;/m1./s1
• InChIKey: XMMPZOKVEZRAOH-QXWNOFBNSA-N
• XLogP: 3.12
• TPSA: 104.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.04
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(3S)-5-[(2-methoxyphenyl)methyl]-1-(3-methylbutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (CID 140741170) is 2-[(3S)-5-[(2-methoxyphenyl)methyl]-1-(3-methylbutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

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

The canonical SMILES for 2-[(3S)-5-[(2-methoxyphenyl)methyl]-1-(3-methylbutanoyl)-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)CC(C)C)c2ccccc2N(Cc2ccccc2OC)C1=O.Cl.

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

The InChIKey is XMMPZOKVEZRAOH-QXWNOFBNSA-N. The full InChI is InChI=1S/C26H34N4O4.ClH/c1-17(2)14-23(31)29-16-19(26(3,28-4)25(27)33)24(32)30(21-12-8-7-11-20(21)29)15-18-10-6-9-13-22(18)34-5;/h6-13,17,19,28H,14-16H2,1-5H3,(H2,27,33);1H/t19-,26?;/m1./s1.

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

2-[(3S)-5-[(2-methoxyphenyl)methyl]-1-(3-methylbutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride has a molecular weight of 503.04 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-5-[(2-methoxyphenyl)methyl]-1-(3-methylbutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is sourced from PubChem (CID 140741170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).