(2S)-N-[(3S)-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 122531438

IUPAC(2S)-N-[(3S)-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
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CS(C)(=O)=O)c2ccc(C#N)cc2N(Cc2nn(-c3ccccc3C#N)c3ccccc23)C1=O
InChIInChI=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)/t20-,25-/m0/s1
InChIKeyMLGYSEOKPCYSHL-CPJSRVTESA-N
MW638.71 g/mol
LogP1.79
Rot. Bonds8

About (2S)-N-[(3S)-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

(2S)-N-[(3S)-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 122531438) has the molecular formula C32H30N8O5S and a molecular weight of 638.71 g/mol. Its IUPAC name is (2S)-N-[(3S)-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(2S)-N-[(3S)-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 CID122531438
Molecular FormulaC32H30N8O5S
Molecular Weight638.71 g/mol
Exact Mass638.21
IUPAC Name(2S)-N-[(3S)-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
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CS(C)(=O)=O)c2ccc(C#N)cc2N(Cc2nn(-c3ccccc3C#N)c3ccccc23)C1=O
InChIInChI=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)/t20-,25-/m0/s1
InChIKeyMLGYSEOKPCYSHL-CPJSRVTESA-N
XLogP1.79
TPSA181.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.71
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-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 (2S)-N-[(3S)-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 122531438) is (2S)-N-[(3S)-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 (2S)-N-[(3S)-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 (2S)-N-[(3S)-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 CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CS(C)(=O)=O)c2ccc(C#N)cc2N(Cc2nn(-c3ccccc3C#N)c3ccccc23)C1=O.
What is the InChIKey of (2S)-N-[(3S)-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-CPJSRVTESA-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)/t20-,25-/m0/s1.
What are the key properties of (2S)-N-[(3S)-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?
(2S)-N-[(3S)-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 (2S)-N-[(3S)-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 122531438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).