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

C33H45N3O4 — CID 146462221

IUPAC2-[[1-(4-tert-butylphenyl)cyclobutanecarbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
SMILESCC(C)(C)c1ccc(C2(C(=O)NC(CCOC3CC(CCc4ccc5c(n4)NCCC5)C3)C(=O)O)CCC2)cc1
InChIInChI=1S/C33H45N3O4/c1-32(2,3)24-9-11-25(12-10-24)33(16-5-17-33)31(39)36-28(30(37)38)15-19-40-27-20-22(21-27)7-13-26-14-8-23-6-4-18-34-29(23)35-26/h8-12,14,22,27-28H,4-7,13,15-21H2,1-3H3,(H,34,35)(H,36,39)(H,37,38)
InChIKeyRGHIQLCNYVHEMN-UHFFFAOYSA-N
MW547.74 g/mol
LogP5.55
Rot. Bonds11

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

2-[[1-(4-tert-butylphenyl)cyclobutanecarbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (PubChem CID 146462221) has the molecular formula C33H45N3O4 and a molecular weight of 547.74 g/mol. Its IUPAC name is 2-[[1-(4-tert-butylphenyl)cyclobutanecarbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.

Molecular Properties

Compound Name2-[[1-(4-tert-butylphenyl)cyclobutanecarbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
PubChem CID146462221
Molecular FormulaC33H45N3O4
Molecular Weight547.74 g/mol
Exact Mass547.34
IUPAC Name2-[[1-(4-tert-butylphenyl)cyclobutanecarbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
SMILESCC(C)(C)c1ccc(C2(C(=O)NC(CCOC3CC(CCc4ccc5c(n4)NCCC5)C3)C(=O)O)CCC2)cc1
InChIInChI=1S/C33H45N3O4/c1-32(2,3)24-9-11-25(12-10-24)33(16-5-17-33)31(39)36-28(30(37)38)15-19-40-27-20-22(21-27)7-13-26-14-8-23-6-4-18-34-29(23)35-26/h8-12,14,22,27-28H,4-7,13,15-21H2,1-3H3,(H,34,35)(H,36,39)(H,37,38)
InChIKeyRGHIQLCNYVHEMN-UHFFFAOYSA-N
XLogP5.55
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.74
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-tert-butylphenyl)cyclobutanecarbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
The IUPAC name of 2-[[1-(4-tert-butylphenyl)cyclobutanecarbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (CID 146462221) is 2-[[1-(4-tert-butylphenyl)cyclobutanecarbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.
What is the SMILES notation for 2-[[1-(4-tert-butylphenyl)cyclobutanecarbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
The canonical SMILES for 2-[[1-(4-tert-butylphenyl)cyclobutanecarbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is CC(C)(C)c1ccc(C2(C(=O)NC(CCOC3CC(CCc4ccc5c(n4)NCCC5)C3)C(=O)O)CCC2)cc1.
What is the InChIKey of 2-[[1-(4-tert-butylphenyl)cyclobutanecarbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
The InChIKey is RGHIQLCNYVHEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N3O4/c1-32(2,3)24-9-11-25(12-10-24)33(16-5-17-33)31(39)36-28(30(37)38)15-19-40-27-20-22(21-27)7-13-26-14-8-23-6-4-18-34-29(23)35-26/h8-12,14,22,27-28H,4-7,13,15-21H2,1-3H3,(H,34,35)(H,36,39)(H,37,38).
What are the key properties of 2-[[1-(4-tert-butylphenyl)cyclobutanecarbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
2-[[1-(4-tert-butylphenyl)cyclobutanecarbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid has a molecular weight of 547.74 g/mol, XLogP of 5.55, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-tert-butylphenyl)cyclobutanecarbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is sourced from PubChem (CID 146462221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).