2-[(3S)-7-cyano-1-[(2-methoxynaphthalen-1-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride

C29H32ClN5O6S — CID 140741213

About 2-[(3S)-7-cyano-1-[(2-methoxynaphthalen-1-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride

2-[(3S)-7-cyano-1-[(2-methoxynaphthalen-1-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (PubChem CID 140741213) has the molecular formula C29H32ClN5O6S and a molecular weight of 614.12 g/mol. Its IUPAC name is 2-[(3S)-7-cyano-1-[(2-methoxynaphthalen-1-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[(3S)-7-cyano-1-[(2-methoxynaphthalen-1-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
• PubChem CID: 140741213
• Molecular Formula: C29H32ClN5O6S
• Molecular Weight: 614.12 g/mol
• Exact Mass: 613.18
• IUPAC Name: 2-[(3S)-7-cyano-1-[(2-methoxynaphthalen-1-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
• SMILES: CNC(C)(C(N)=O)[C@@H]1CN(C(=O)CS(C)(=O)=O)c2cc(C#N)ccc2N(Cc2c(OC)ccc3ccccc23)C1=O.Cl
• InChI: InChI=1S/C29H31N5O6S.ClH/c1-29(32-2,28(31)37)22-16-33(26(35)17-41(4,38)39)24-13-18(14-30)9-11-23(24)34(27(22)36)15-21-20-8-6-5-7-19(20)10-12-25(21)40-3;/h5-13,22,32H,15-17H2,1-4H3,(H2,31,37);1H/t22-,29?;/m1./s1
• InChIKey: IEYUFKGYKMMCAM-SPOHAGFXSA-N
• XLogP: 2.15
• TPSA: 162.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.12
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-7-cyano-1-[(2-methoxynaphthalen-1-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?

The IUPAC name of 2-[(3S)-7-cyano-1-[(2-methoxynaphthalen-1-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (CID 140741213) is 2-[(3S)-7-cyano-1-[(2-methoxynaphthalen-1-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

What is the SMILES notation for 2-[(3S)-7-cyano-1-[(2-methoxynaphthalen-1-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?

The canonical SMILES for 2-[(3S)-7-cyano-1-[(2-methoxynaphthalen-1-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is CNC(C)(C(N)=O)[C@@H]1CN(C(=O)CS(C)(=O)=O)c2cc(C#N)ccc2N(Cc2c(OC)ccc3ccccc23)C1=O.Cl.

What is the InChIKey of 2-[(3S)-7-cyano-1-[(2-methoxynaphthalen-1-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?

The InChIKey is IEYUFKGYKMMCAM-SPOHAGFXSA-N. The full InChI is InChI=1S/C29H31N5O6S.ClH/c1-29(32-2,28(31)37)22-16-33(26(35)17-41(4,38)39)24-13-18(14-30)9-11-23(24)34(27(22)36)15-21-20-8-6-5-7-19(20)10-12-25(21)40-3;/h5-13,22,32H,15-17H2,1-4H3,(H2,31,37);1H/t22-,29?;/m1./s1.

What are the key properties of 2-[(3S)-7-cyano-1-[(2-methoxynaphthalen-1-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?

2-[(3S)-7-cyano-1-[(2-methoxynaphthalen-1-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride has a molecular weight of 614.12 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-7-cyano-1-[(2-methoxynaphthalen-1-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is sourced from PubChem (CID 140741213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).