(2S)-2-[[2-fluoro-6-methyl-4-(3-oxabicyclo[4.1.0]heptan-6-yl)benzoyl]amino]-3-[5-[3-[(3-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid

C41H44F2N2O6 — CID 170588941

IUPAC(2S)-2-[[2-fluoro-6-methyl-4-(3-oxabicyclo[4.1.0]heptan-6-yl)benzoyl]amino]-3-[5-[3-[(3-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
SMILESCOc1ccc(CN2CCCC(F)C2)c(OC)c1-c1cccc2c(C[C@H](NC(=O)c3c(C)cc(C45CCOCC4C5)cc3F)C(=O)O)cccc12
InChIInChI=1S/C41H44F2N2O6/c1-24-17-27(41-14-16-51-23-28(41)20-41)19-33(43)36(24)39(46)44-34(40(47)48)18-25-7-4-10-31-30(25)9-5-11-32(31)37-35(49-2)13-12-26(38(37)50-3)21-45-15-6-8-29(42)22-45/h4-5,7,9-13,17,19,28-29,34H,6,8,14-16,18,20-23H2,1-3H3,(H,44,46)(H,47,48)/t28?,29?,34-,41?/m0/s1
InChIKeySQASVKFYYMSQGC-OIXWRVPGSA-N
MW698.81 g/mol
LogP7.01
Rot. Bonds11

About (2S)-2-[[2-fluoro-6-methyl-4-(3-oxabicyclo[4.1.0]heptan-6-yl)benzoyl]amino]-3-[5-[3-[(3-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid

(2S)-2-[[2-fluoro-6-methyl-4-(3-oxabicyclo[4.1.0]heptan-6-yl)benzoyl]amino]-3-[5-[3-[(3-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid (PubChem CID 170588941) has the molecular formula C41H44F2N2O6 and a molecular weight of 698.81 g/mol. Its IUPAC name is (2S)-2-[[2-fluoro-6-methyl-4-(3-oxabicyclo[4.1.0]heptan-6-yl)benzoyl]amino]-3-[5-[3-[(3-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-fluoro-6-methyl-4-(3-oxabicyclo[4.1.0]heptan-6-yl)benzoyl]amino]-3-[5-[3-[(3-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
PubChem CID170588941
Molecular FormulaC41H44F2N2O6
Molecular Weight698.81 g/mol
Exact Mass698.32
IUPAC Name(2S)-2-[[2-fluoro-6-methyl-4-(3-oxabicyclo[4.1.0]heptan-6-yl)benzoyl]amino]-3-[5-[3-[(3-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
SMILESCOc1ccc(CN2CCCC(F)C2)c(OC)c1-c1cccc2c(C[C@H](NC(=O)c3c(C)cc(C45CCOCC4C5)cc3F)C(=O)O)cccc12
InChIInChI=1S/C41H44F2N2O6/c1-24-17-27(41-14-16-51-23-28(41)20-41)19-33(43)36(24)39(46)44-34(40(47)48)18-25-7-4-10-31-30(25)9-5-11-32(31)37-35(49-2)13-12-26(38(37)50-3)21-45-15-6-8-29(42)22-45/h4-5,7,9-13,17,19,28-29,34H,6,8,14-16,18,20-23H2,1-3H3,(H,44,46)(H,47,48)/t28?,29?,34-,41?/m0/s1
InChIKeySQASVKFYYMSQGC-OIXWRVPGSA-N
XLogP7.01
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.81
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2-fluoro-6-methyl-4-(3-oxabicyclo[4.1.0]heptan-6-yl)benzoyl]amino]-3-[5-[3-[(3-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid with MolForge

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Related Compounds

(2S)-3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]-2-[[2-fluoro-6-methyl-4-(3-oxabicyclo[4.1.0]heptan-6-yl)benzoyl]amino]propanoic acid
CID 170588124
(2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[2-[2-(4-fluoropiperidin-1-yl)ethyl]-6-methoxyphenyl]naphthalen-1-yl]propanoic acid
CID 170587970
(2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[2-methoxy-3-(piperidin-1-ylmethyl)-6-(trifluoromethyl)phenyl]naphthalen-1-yl]propanoic acid
CID 170587740
(2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[6-methoxy-3-(2-piperidin-1-ylethyl)-2-(trifluoromethyl)phenyl]naphthalen-1-yl]propanoic acid
CID 170587936
(2S)-2-[(2-cyclopropyl-6-fluorobenzoyl)amino]-3-[5-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 170587253
3-[5-[3-[(4-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177031949
(2S)-2-[[1-(4,4-difluorooxolan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 170406568
methyl (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-(3-formyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoate
CID 177291795
lithium;(2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoic acid;methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoate;oxolane;hydroxide
CID 159422282
3-[5-[3-[(4,4-dimethylpiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 170588946
3-[5-[4-[(3-fluoropiperidin-1-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177032355
lithium;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoic acid;methane;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoate;oxolane;hydroxide
CID 165023841

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-fluoro-6-methyl-4-(3-oxabicyclo[4.1.0]heptan-6-yl)benzoyl]amino]-3-[5-[3-[(3-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2-fluoro-6-methyl-4-(3-oxabicyclo[4.1.0]heptan-6-yl)benzoyl]amino]-3-[5-[3-[(3-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid (CID 170588941) is (2S)-2-[[2-fluoro-6-methyl-4-(3-oxabicyclo[4.1.0]heptan-6-yl)benzoyl]amino]-3-[5-[3-[(3-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-fluoro-6-methyl-4-(3-oxabicyclo[4.1.0]heptan-6-yl)benzoyl]amino]-3-[5-[3-[(3-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-fluoro-6-methyl-4-(3-oxabicyclo[4.1.0]heptan-6-yl)benzoyl]amino]-3-[5-[3-[(3-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid is COc1ccc(CN2CCCC(F)C2)c(OC)c1-c1cccc2c(C[C@H](NC(=O)c3c(C)cc(C45CCOCC4C5)cc3F)C(=O)O)cccc12.
What is the InChIKey of (2S)-2-[[2-fluoro-6-methyl-4-(3-oxabicyclo[4.1.0]heptan-6-yl)benzoyl]amino]-3-[5-[3-[(3-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid?
The InChIKey is SQASVKFYYMSQGC-OIXWRVPGSA-N. The full InChI is InChI=1S/C41H44F2N2O6/c1-24-17-27(41-14-16-51-23-28(41)20-41)19-33(43)36(24)39(46)44-34(40(47)48)18-25-7-4-10-31-30(25)9-5-11-32(31)37-35(49-2)13-12-26(38(37)50-3)21-45-15-6-8-29(42)22-45/h4-5,7,9-13,17,19,28-29,34H,6,8,14-16,18,20-23H2,1-3H3,(H,44,46)(H,47,48)/t28?,29?,34-,41?/m0/s1.
What are the key properties of (2S)-2-[[2-fluoro-6-methyl-4-(3-oxabicyclo[4.1.0]heptan-6-yl)benzoyl]amino]-3-[5-[3-[(3-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid?
(2S)-2-[[2-fluoro-6-methyl-4-(3-oxabicyclo[4.1.0]heptan-6-yl)benzoyl]amino]-3-[5-[3-[(3-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid has a molecular weight of 698.81 g/mol, XLogP of 7.01, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-fluoro-6-methyl-4-(3-oxabicyclo[4.1.0]heptan-6-yl)benzoyl]amino]-3-[5-[3-[(3-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 170588941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).