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

C27H26N4O6S — CID 90082492

IUPAC[(3S,4S)-7-cyano-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamic acid
SMILESCc1ccc2ccccc2c1CN1C(=O)[C@@H](NC(=O)O)[C@H](C)N(C(=O)CS(C)(=O)=O)c2cc(C#N)ccc21
InChIInChI=1S/C27H26N4O6S/c1-16-8-10-19-6-4-5-7-20(19)21(16)14-30-22-11-9-18(13-28)12-23(22)31(24(32)15-38(3,36)37)17(2)25(26(30)33)29-27(34)35/h4-12,17,25,29H,14-15H2,1-3H3,(H,34,35)/t17-,25-/m0/s1
InChIKeyURXZYGGUZWBBPS-GKVSMKOHSA-N
MW534.59 g/mol
LogP2.97
Rot. Bonds5

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

[(3S,4S)-7-cyano-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamic acid (PubChem CID 90082492) has the molecular formula C27H26N4O6S and a molecular weight of 534.59 g/mol. Its IUPAC name is [(3S,4S)-7-cyano-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S,4S)-7-cyano-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamic acid
PubChem CID90082492
Molecular FormulaC27H26N4O6S
Molecular Weight534.59 g/mol
Exact Mass534.16
IUPAC Name[(3S,4S)-7-cyano-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamic acid
SMILESCc1ccc2ccccc2c1CN1C(=O)[C@@H](NC(=O)O)[C@H](C)N(C(=O)CS(C)(=O)=O)c2cc(C#N)ccc21
InChIInChI=1S/C27H26N4O6S/c1-16-8-10-19-6-4-5-7-20(19)21(16)14-30-22-11-9-18(13-28)12-23(22)31(24(32)15-38(3,36)37)17(2)25(26(30)33)29-27(34)35/h4-12,17,25,29H,14-15H2,1-3H3,(H,34,35)/t17-,25-/m0/s1
InChIKeyURXZYGGUZWBBPS-GKVSMKOHSA-N
XLogP2.97
TPSA147.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.59
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-7-cyano-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamic acid?
The IUPAC name of [(3S,4S)-7-cyano-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamic acid (CID 90082492) is [(3S,4S)-7-cyano-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamic acid.
What is the SMILES notation for [(3S,4S)-7-cyano-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamic acid?
The canonical SMILES for [(3S,4S)-7-cyano-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamic acid is Cc1ccc2ccccc2c1CN1C(=O)[C@@H](NC(=O)O)[C@H](C)N(C(=O)CS(C)(=O)=O)c2cc(C#N)ccc21.
What is the InChIKey of [(3S,4S)-7-cyano-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamic acid?
The InChIKey is URXZYGGUZWBBPS-GKVSMKOHSA-N. The full InChI is InChI=1S/C27H26N4O6S/c1-16-8-10-19-6-4-5-7-20(19)21(16)14-30-22-11-9-18(13-28)12-23(22)31(24(32)15-38(3,36)37)17(2)25(26(30)33)29-27(34)35/h4-12,17,25,29H,14-15H2,1-3H3,(H,34,35)/t17-,25-/m0/s1.
What are the key properties of [(3S,4S)-7-cyano-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamic acid?
[(3S,4S)-7-cyano-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamic acid has a molecular weight of 534.59 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-7-cyano-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamic acid is sourced from PubChem (CID 90082492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).