(2S)-2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid

C25H35F2N3O4 — CID 146462163

IUPAC(2S)-2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
SMILESO=C(N[C@@H](CCOC1CC(CCc2ccc3c(n2)NCCC3)C1)C(=O)O)C1CCCC(F)(F)C1
InChIInChI=1S/C25H35F2N3O4/c26-25(27)10-1-3-18(15-25)23(31)30-21(24(32)33)9-12-34-20-13-16(14-20)5-7-19-8-6-17-4-2-11-28-22(17)29-19/h6,8,16,18,20-21H,1-5,7,9-15H2,(H,28,29)(H,30,31)(H,32,33)/t16?,18?,20?,21-/m0/s1
InChIKeyNFUYCRGIELRHBJ-BZEJHLHBSA-N
MW479.57 g/mol
LogP3.95
Rot. Bonds10

About (2S)-2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid

(2S)-2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (PubChem CID 146462163) has the molecular formula C25H35F2N3O4 and a molecular weight of 479.57 g/mol. Its IUPAC name is (2S)-2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
PubChem CID146462163
Molecular FormulaC25H35F2N3O4
Molecular Weight479.57 g/mol
Exact Mass479.26
IUPAC Name(2S)-2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
SMILESO=C(N[C@@H](CCOC1CC(CCc2ccc3c(n2)NCCC3)C1)C(=O)O)C1CCCC(F)(F)C1
InChIInChI=1S/C25H35F2N3O4/c26-25(27)10-1-3-18(15-25)23(31)30-21(24(32)33)9-12-34-20-13-16(14-20)5-7-19-8-6-17-4-2-11-28-22(17)29-19/h6,8,16,18,20-21H,1-5,7,9-15H2,(H,28,29)(H,30,31)(H,32,33)/t16?,18?,20?,21-/m0/s1
InChIKeyNFUYCRGIELRHBJ-BZEJHLHBSA-N
XLogP3.95
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid with MolForge

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Related Compounds

(2S)-2-[[(6R)-1-methyl-4,5,6,7-tetrahydroindazole-6-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462676
(2S)-2-(3-methylbutanoylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 153153214
(2S)-2-[(1-methylcyclobutyl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462235
(2S)-2-(4,5,6,7-tetrahydro-1H-indazole-7-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462473
2-[(2-chlorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462286
(2S)-2-[(6-fluoro-3,4-dihydro-2H-chromene-2-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462490
(2S)-2-[(4-methyloxane-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462133
(2S)-2-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 153475023
(2S)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxy-2-[[4-(trifluoromethyl)oxane-4-carbonyl]amino]butanoic acid
CID 146462684
2-[(3-chloro-2-fluorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462256
2-[[1-acetyl-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462468
(2S)-2-[[1-(oxan-2-yl)cyclopropanecarbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462198

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
The IUPAC name of (2S)-2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (CID 146462163) is (2S)-2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.
What is the SMILES notation for (2S)-2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
The canonical SMILES for (2S)-2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is O=C(N[C@@H](CCOC1CC(CCc2ccc3c(n2)NCCC3)C1)C(=O)O)C1CCCC(F)(F)C1.
What is the InChIKey of (2S)-2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
The InChIKey is NFUYCRGIELRHBJ-BZEJHLHBSA-N. The full InChI is InChI=1S/C25H35F2N3O4/c26-25(27)10-1-3-18(15-25)23(31)30-21(24(32)33)9-12-34-20-13-16(14-20)5-7-19-8-6-17-4-2-11-28-22(17)29-19/h6,8,16,18,20-21H,1-5,7,9-15H2,(H,28,29)(H,30,31)(H,32,33)/t16?,18?,20?,21-/m0/s1.
What are the key properties of (2S)-2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
(2S)-2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid has a molecular weight of 479.57 g/mol, XLogP of 3.95, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is sourced from PubChem (CID 146462163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).