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

C29H31N5O6S — CID 118076723

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

(2S)-N-[(3S)-7-cyano-5-[(2-methoxynaphthalen-1-yl)methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 118076723) has the molecular formula C29H31N5O6S and a molecular weight of 577.66 g/mol. Its IUPAC name is (2S)-N-[(3S)-7-cyano-5-[(2-methoxynaphthalen-1-yl)methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3S)-7-cyano-5-[(2-methoxynaphthalen-1-yl)methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• PubChem CID: 118076723
• Molecular Formula: C29H31N5O6S
• Molecular Weight: 577.66 g/mol
• Exact Mass: 577.20
• IUPAC Name: (2S)-N-[(3S)-7-cyano-5-[(2-methoxynaphthalen-1-yl)methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CS(C)(=O)=O)c2ccc(C#N)cc2N(Cc2c(OC)ccc3ccccc23)C1=O
• InChI: InChI=1S/C29H31N5O6S/c1-18(31-2)28(36)32-23-16-33(27(35)17-41(4,38)39)24-11-9-19(14-30)13-25(24)34(29(23)37)15-22-21-8-6-5-7-20(21)10-12-26(22)40-3/h5-13,18,23,31H,15-17H2,1-4H3,(H,32,36)/t18-,23-/m0/s1
• InChIKey: CFDGAKTVRXQYIB-MBSDFSHPSA-N
• XLogP: 1.74
• TPSA: 148.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.66
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(3S)-7-cyano-5-[(2-methoxynaphthalen-1-yl)methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 118076723) is (2S)-N-[(3S)-7-cyano-5-[(2-methoxynaphthalen-1-yl)methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

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

The canonical SMILES for (2S)-N-[(3S)-7-cyano-5-[(2-methoxynaphthalen-1-yl)methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CS(C)(=O)=O)c2ccc(C#N)cc2N(Cc2c(OC)ccc3ccccc23)C1=O.

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

The InChIKey is CFDGAKTVRXQYIB-MBSDFSHPSA-N. The full InChI is InChI=1S/C29H31N5O6S/c1-18(31-2)28(36)32-23-16-33(27(35)17-41(4,38)39)24-11-9-19(14-30)13-25(24)34(29(23)37)15-22-21-8-6-5-7-20(21)10-12-26(22)40-3/h5-13,18,23,31H,15-17H2,1-4H3,(H,32,36)/t18-,23-/m0/s1.

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

(2S)-N-[(3S)-7-cyano-5-[(2-methoxynaphthalen-1-yl)methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 577.66 g/mol, XLogP of 1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S)-7-cyano-5-[(2-methoxynaphthalen-1-yl)methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 118076723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).