benzyl (2S,3R)-2-(isoquinoline-3-carbonylamino)-3-methylpentanoate

C23H24N2O3 — CID 54585455

IUPACbenzyl (2S,3R)-2-(isoquinoline-3-carbonylamino)-3-methylpentanoate
SMILESCC[C@@H](C)[C@H](NC(=O)c1cc2ccccc2cn1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H24N2O3/c1-3-16(2)21(23(27)28-15-17-9-5-4-6-10-17)25-22(26)20-13-18-11-7-8-12-19(18)14-24-20/h4-14,16,21H,3,15H2,1-2H3,(H,25,26)/t16-,21+/m1/s1
InChIKeyWBPDEBQZTNSSET-IERDGZPVSA-N
MW376.46 g/mol
LogP4.12
Rot. Bonds7

About benzyl (2S,3R)-2-(isoquinoline-3-carbonylamino)-3-methylpentanoate

benzyl (2S,3R)-2-(isoquinoline-3-carbonylamino)-3-methylpentanoate (PubChem CID 54585455) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is benzyl (2S,3R)-2-(isoquinoline-3-carbonylamino)-3-methylpentanoate.

Molecular Properties

Compound Namebenzyl (2S,3R)-2-(isoquinoline-3-carbonylamino)-3-methylpentanoate
PubChem CID54585455
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Namebenzyl (2S,3R)-2-(isoquinoline-3-carbonylamino)-3-methylpentanoate
SMILESCC[C@@H](C)[C@H](NC(=O)c1cc2ccccc2cn1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H24N2O3/c1-3-16(2)21(23(27)28-15-17-9-5-4-6-10-17)25-22(26)20-13-18-11-7-8-12-19(18)14-24-20/h4-14,16,21H,3,15H2,1-2H3,(H,25,26)/t16-,21+/m1/s1
InChIKeyWBPDEBQZTNSSET-IERDGZPVSA-N
XLogP4.12
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl (2S,3R)-2-(isoquinoline-3-carbonylamino)-3-methylpentanoate 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 benzyl (2S,3R)-2-(isoquinoline-3-carbonylamino)-3-methylpentanoate?
The IUPAC name of benzyl (2S,3R)-2-(isoquinoline-3-carbonylamino)-3-methylpentanoate (CID 54585455) is benzyl (2S,3R)-2-(isoquinoline-3-carbonylamino)-3-methylpentanoate.
What is the SMILES notation for benzyl (2S,3R)-2-(isoquinoline-3-carbonylamino)-3-methylpentanoate?
The canonical SMILES for benzyl (2S,3R)-2-(isoquinoline-3-carbonylamino)-3-methylpentanoate is CC[C@@H](C)[C@H](NC(=O)c1cc2ccccc2cn1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3R)-2-(isoquinoline-3-carbonylamino)-3-methylpentanoate?
The InChIKey is WBPDEBQZTNSSET-IERDGZPVSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-3-16(2)21(23(27)28-15-17-9-5-4-6-10-17)25-22(26)20-13-18-11-7-8-12-19(18)14-24-20/h4-14,16,21H,3,15H2,1-2H3,(H,25,26)/t16-,21+/m1/s1.
What are the key properties of benzyl (2S,3R)-2-(isoquinoline-3-carbonylamino)-3-methylpentanoate?
benzyl (2S,3R)-2-(isoquinoline-3-carbonylamino)-3-methylpentanoate has a molecular weight of 376.46 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R)-2-(isoquinoline-3-carbonylamino)-3-methylpentanoate is sourced from PubChem (CID 54585455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).