[(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl] 6,7-difluoroquinoline-3-carboxylate

C27H30F2N2O4 — CID 139842478

IUPAC[(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl] 6,7-difluoroquinoline-3-carboxylate
SMILESCNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)OC(=O)c1cnc2cc(F)c(F)cc2c1
InChIInChI=1S/C27H30F2N2O4/c1-16(2)9-19(26(33)30-3)13-24(32)25(10-17-7-5-4-6-8-17)35-27(34)20-11-18-12-21(28)22(29)14-23(18)31-15-20/h4-8,11-12,14-16,19,24-25,32H,9-10,13H2,1-3H3,(H,30,33)/t19-,24+,25+/m1/s1
InChIKeyWNNJHXFURHKIRS-NGXZDTIWSA-N
MW484.54 g/mol
LogP4.44
Rot. Bonds10

About [(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl] 6,7-difluoroquinoline-3-carboxylate

[(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl] 6,7-difluoroquinoline-3-carboxylate (PubChem CID 139842478) has the molecular formula C27H30F2N2O4 and a molecular weight of 484.54 g/mol. Its IUPAC name is [(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl] 6,7-difluoroquinoline-3-carboxylate.

Molecular Properties

Compound Name[(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl] 6,7-difluoroquinoline-3-carboxylate
PubChem CID139842478
Molecular FormulaC27H30F2N2O4
Molecular Weight484.54 g/mol
Exact Mass484.22
IUPAC Name[(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl] 6,7-difluoroquinoline-3-carboxylate
SMILESCNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)OC(=O)c1cnc2cc(F)c(F)cc2c1
InChIInChI=1S/C27H30F2N2O4/c1-16(2)9-19(26(33)30-3)13-24(32)25(10-17-7-5-4-6-8-17)35-27(34)20-11-18-12-21(28)22(29)14-23(18)31-15-20/h4-8,11-12,14-16,19,24-25,32H,9-10,13H2,1-3H3,(H,30,33)/t19-,24+,25+/m1/s1
InChIKeyWNNJHXFURHKIRS-NGXZDTIWSA-N
XLogP4.44
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl] 6,7-difluoroquinoline-3-carboxylate 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 [(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl] 6,7-difluoroquinoline-3-carboxylate?
The IUPAC name of [(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl] 6,7-difluoroquinoline-3-carboxylate (CID 139842478) is [(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl] 6,7-difluoroquinoline-3-carboxylate.
What is the SMILES notation for [(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl] 6,7-difluoroquinoline-3-carboxylate?
The canonical SMILES for [(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl] 6,7-difluoroquinoline-3-carboxylate is CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)OC(=O)c1cnc2cc(F)c(F)cc2c1.
What is the InChIKey of [(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl] 6,7-difluoroquinoline-3-carboxylate?
The InChIKey is WNNJHXFURHKIRS-NGXZDTIWSA-N. The full InChI is InChI=1S/C27H30F2N2O4/c1-16(2)9-19(26(33)30-3)13-24(32)25(10-17-7-5-4-6-8-17)35-27(34)20-11-18-12-21(28)22(29)14-23(18)31-15-20/h4-8,11-12,14-16,19,24-25,32H,9-10,13H2,1-3H3,(H,30,33)/t19-,24+,25+/m1/s1.
What are the key properties of [(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl] 6,7-difluoroquinoline-3-carboxylate?
[(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl] 6,7-difluoroquinoline-3-carboxylate has a molecular weight of 484.54 g/mol, XLogP of 4.44, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl] 6,7-difluoroquinoline-3-carboxylate is sourced from PubChem (CID 139842478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).