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

C31H31N7O5S — CID 118077411

IUPAC(2S)-N-[(3S)-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)c2ccccc2N(Cc2nn(-c3ccccc3C#N)c3ccccc23)C1=O
InChIInChI=1S/C31H31N7O5S/c1-20(33-2)30(40)34-24-18-36(29(39)19-44(3,42)43)27-14-8-9-15-28(27)37(31(24)41)17-23-22-11-5-7-13-26(22)38(35-23)25-12-6-4-10-21(25)16-32/h4-15,20,24,33H,17-19H2,1-3H3,(H,34,40)/t20-,24-/m0/s1
InChIKeyRNAGNPWGXYIJQW-RDPSFJRHSA-N
MW613.70 g/mol
LogP1.91
Rot. Bonds8

About (2S)-N-[(3S)-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)-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 118077411) has the molecular formula C31H31N7O5S and a molecular weight of 613.70 g/mol. Its IUPAC name is (2S)-N-[(3S)-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)-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 CID118077411
Molecular FormulaC31H31N7O5S
Molecular Weight613.70 g/mol
Exact Mass613.21
IUPAC Name(2S)-N-[(3S)-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)c2ccccc2N(Cc2nn(-c3ccccc3C#N)c3ccccc23)C1=O
InChIInChI=1S/C31H31N7O5S/c1-20(33-2)30(40)34-24-18-36(29(39)19-44(3,42)43)27-14-8-9-15-28(27)37(31(24)41)17-23-22-11-5-7-13-26(22)38(35-23)25-12-6-4-10-21(25)16-32/h4-15,20,24,33H,17-19H2,1-3H3,(H,34,40)/t20-,24-/m0/s1
InChIKeyRNAGNPWGXYIJQW-RDPSFJRHSA-N
XLogP1.91
TPSA157.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.70
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-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)-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 118077411) is (2S)-N-[(3S)-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)-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)-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)c2ccccc2N(Cc2nn(-c3ccccc3C#N)c3ccccc23)C1=O.
What is the InChIKey of (2S)-N-[(3S)-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 RNAGNPWGXYIJQW-RDPSFJRHSA-N. The full InChI is InChI=1S/C31H31N7O5S/c1-20(33-2)30(40)34-24-18-36(29(39)19-44(3,42)43)27-14-8-9-15-28(27)37(31(24)41)17-23-22-11-5-7-13-26(22)38(35-23)25-12-6-4-10-21(25)16-32/h4-15,20,24,33H,17-19H2,1-3H3,(H,34,40)/t20-,24-/m0/s1.
What are the key properties of (2S)-N-[(3S)-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)-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 613.70 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-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 118077411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).