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

C32H30N8O5S — CID 122531442

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

N-[7-cyano-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 122531442) has the molecular formula C32H30N8O5S and a molecular weight of 638.71 g/mol. Its IUPAC name is N-[7-cyano-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: N-[7-cyano-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• PubChem CID: 122531442
• Molecular Formula: C32H30N8O5S
• Molecular Weight: 638.71 g/mol
• Exact Mass: 638.21
• IUPAC Name: N-[7-cyano-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• SMILES: CNC(C)C(=O)NC1CN(C(=O)CS(C)(=O)=O)c2ccc(C#N)cc2N(Cc2nn(-c3ccccc3C#N)c3ccccc23)C1=O
• InChI: InChI=1S/C32H30N8O5S/c1-20(35-2)31(42)36-25-18-38(30(41)19-46(3,44)45)28-13-12-21(15-33)14-29(28)39(32(25)43)17-24-23-9-5-7-11-27(23)40(37-24)26-10-6-4-8-22(26)16-34/h4-14,20,25,35H,17-19H2,1-3H3,(H,36,42)
• InChIKey: MLGYSEOKPCYSHL-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 181.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.71
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[7-cyano-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 122531442) is N-[7-cyano-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

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

The canonical SMILES for N-[7-cyano-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is CNC(C)C(=O)NC1CN(C(=O)CS(C)(=O)=O)c2ccc(C#N)cc2N(Cc2nn(-c3ccccc3C#N)c3ccccc23)C1=O.

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

The InChIKey is MLGYSEOKPCYSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N8O5S/c1-20(35-2)31(42)36-25-18-38(30(41)19-46(3,44)45)28-13-12-21(15-33)14-29(28)39(32(25)43)17-24-23-9-5-7-11-27(23)40(37-24)26-10-6-4-8-22(26)16-34/h4-14,20,25,35H,17-19H2,1-3H3,(H,36,42).

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

N-[7-cyano-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 638.71 g/mol, XLogP of 1.79, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-cyano-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 122531442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).