[(3S,4S)-7-cyano-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamic acid

C15H16N4O6S — CID 90082526

IUPAC[(3S,4S)-7-cyano-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamic acid
SMILESC[C@H]1[C@H](NC(=O)O)C(=O)Nc2ccc(C#N)cc2N1C(=O)CS(C)(=O)=O
InChIInChI=1S/C15H16N4O6S/c1-8-13(18-15(22)23)14(21)17-10-4-3-9(6-16)5-11(10)19(8)12(20)7-26(2,24)25/h3-5,8,13,18H,7H2,1-2H3,(H,17,21)(H,22,23)/t8-,13-/m0/s1
InChIKeyNZTOYLVOYPEIPU-SDBXPKJASA-N
MW380.38 g/mol
LogP-0.09
Rot. Bonds3

About [(3S,4S)-7-cyano-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamic acid

[(3S,4S)-7-cyano-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamic acid (PubChem CID 90082526) has the molecular formula C15H16N4O6S and a molecular weight of 380.38 g/mol. Its IUPAC name is [(3S,4S)-7-cyano-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S,4S)-7-cyano-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamic acid
PubChem CID90082526
Molecular FormulaC15H16N4O6S
Molecular Weight380.38 g/mol
Exact Mass380.08
IUPAC Name[(3S,4S)-7-cyano-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamic acid
SMILESC[C@H]1[C@H](NC(=O)O)C(=O)Nc2ccc(C#N)cc2N1C(=O)CS(C)(=O)=O
InChIInChI=1S/C15H16N4O6S/c1-8-13(18-15(22)23)14(21)17-10-4-3-9(6-16)5-11(10)19(8)12(20)7-26(2,24)25/h3-5,8,13,18H,7H2,1-2H3,(H,17,21)(H,22,23)/t8-,13-/m0/s1
InChIKeyNZTOYLVOYPEIPU-SDBXPKJASA-N
XLogP-0.09
TPSA156.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-7-cyano-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamic acid?
The IUPAC name of [(3S,4S)-7-cyano-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamic acid (CID 90082526) is [(3S,4S)-7-cyano-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamic acid.
What is the SMILES notation for [(3S,4S)-7-cyano-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamic acid?
The canonical SMILES for [(3S,4S)-7-cyano-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamic acid is C[C@H]1[C@H](NC(=O)O)C(=O)Nc2ccc(C#N)cc2N1C(=O)CS(C)(=O)=O.
What is the InChIKey of [(3S,4S)-7-cyano-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamic acid?
The InChIKey is NZTOYLVOYPEIPU-SDBXPKJASA-N. The full InChI is InChI=1S/C15H16N4O6S/c1-8-13(18-15(22)23)14(21)17-10-4-3-9(6-16)5-11(10)19(8)12(20)7-26(2,24)25/h3-5,8,13,18H,7H2,1-2H3,(H,17,21)(H,22,23)/t8-,13-/m0/s1.
What are the key properties of [(3S,4S)-7-cyano-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamic acid?
[(3S,4S)-7-cyano-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamic acid has a molecular weight of 380.38 g/mol, XLogP of -0.09, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-7-cyano-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamic acid is sourced from PubChem (CID 90082526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).