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

C33H32N8O5S — CID 73426205

IUPAC(2S)-N-[(3S,4S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2nn(-c3ccccc3C#N)c3ccccc23)c2ccc(C#N)cc2N(C(=O)CS(C)(=O)=O)[C@H]1C
InChIInChI=1S/C33H32N8O5S/c1-20(36-3)32(43)37-31-21(2)40(30(42)19-47(4,45)46)29-15-22(16-34)13-14-28(29)39(33(31)44)18-25-24-10-6-8-12-27(24)41(38-25)26-11-7-5-9-23(26)17-35/h5-15,20-21,31,36H,18-19H2,1-4H3,(H,37,43)/t20-,21-,31-/m0/s1
InChIKeyVKAPUENCVUDUAS-IHPVIADISA-N
MW652.74 g/mol
LogP2.17
Rot. Bonds8

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

(2S)-N-[(3S,4S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 73426205) has the molecular formula C33H32N8O5S and a molecular weight of 652.74 g/mol. Its IUPAC name is (2S)-N-[(3S,4S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S,4S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
PubChem CID73426205
Molecular FormulaC33H32N8O5S
Molecular Weight652.74 g/mol
Exact Mass652.22
IUPAC Name(2S)-N-[(3S,4S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2nn(-c3ccccc3C#N)c3ccccc23)c2ccc(C#N)cc2N(C(=O)CS(C)(=O)=O)[C@H]1C
InChIInChI=1S/C33H32N8O5S/c1-20(36-3)32(43)37-31-21(2)40(30(42)19-47(4,45)46)29-15-22(16-34)13-14-28(29)39(33(31)44)18-25-24-10-6-8-12-27(24)41(38-25)26-11-7-5-9-23(26)17-35/h5-15,20-21,31,36H,18-19H2,1-4H3,(H,37,43)/t20-,21-,31-/m0/s1
InChIKeyVKAPUENCVUDUAS-IHPVIADISA-N
XLogP2.17
TPSA181.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.74
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2S)-N-[(3S,4S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-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,4S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(3S,4S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 73426205) is (2S)-N-[(3S,4S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(3S,4S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(3S,4S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2nn(-c3ccccc3C#N)c3ccccc23)c2ccc(C#N)cc2N(C(=O)CS(C)(=O)=O)[C@H]1C.
What is the InChIKey of (2S)-N-[(3S,4S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The InChIKey is VKAPUENCVUDUAS-IHPVIADISA-N. The full InChI is InChI=1S/C33H32N8O5S/c1-20(36-3)32(43)37-31-21(2)40(30(42)19-47(4,45)46)29-15-22(16-34)13-14-28(29)39(33(31)44)18-25-24-10-6-8-12-27(24)41(38-25)26-11-7-5-9-23(26)17-35/h5-15,20-21,31,36H,18-19H2,1-4H3,(H,37,43)/t20-,21-,31-/m0/s1.
What are the key properties of (2S)-N-[(3S,4S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
(2S)-N-[(3S,4S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 652.74 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S,4S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 73426205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).