2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid

C32H40N2O4 — CID 70339773

IUPAC2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)c1ccc(Oc2ccc3cc(C(=O)NC(C(=O)O)C(C)(C)C)nc(CC4CCCC4)c3c2)cc1
InChIInChI=1S/C32H40N2O4/c1-31(2,3)22-12-15-23(16-13-22)38-24-14-11-21-18-27(29(35)34-28(30(36)37)32(4,5)6)33-26(25(21)19-24)17-20-9-7-8-10-20/h11-16,18-20,28H,7-10,17H2,1-6H3,(H,34,35)(H,36,37)
InChIKeyXXPRKKULLYJQMF-UHFFFAOYSA-N
MW516.68 g/mol
LogP7.29
Rot. Bonds7

About 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid

2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 70339773) has the molecular formula C32H40N2O4 and a molecular weight of 516.68 g/mol. Its IUPAC name is 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid
PubChem CID70339773
Molecular FormulaC32H40N2O4
Molecular Weight516.68 g/mol
Exact Mass516.30
IUPAC Name2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)c1ccc(Oc2ccc3cc(C(=O)NC(C(=O)O)C(C)(C)C)nc(CC4CCCC4)c3c2)cc1
InChIInChI=1S/C32H40N2O4/c1-31(2,3)22-12-15-23(16-13-22)38-24-14-11-21-18-27(29(35)34-28(30(36)37)32(4,5)6)33-26(25(21)19-24)17-20-9-7-8-10-20/h11-16,18-20,28H,7-10,17H2,1-6H3,(H,34,35)(H,36,37)
InChIKeyXXPRKKULLYJQMF-UHFFFAOYSA-N
XLogP7.29
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.68
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid (CID 70339773) is 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)c1ccc(Oc2ccc3cc(C(=O)NC(C(=O)O)C(C)(C)C)nc(CC4CCCC4)c3c2)cc1.
What is the InChIKey of 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is XXPRKKULLYJQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O4/c1-31(2,3)22-12-15-23(16-13-22)38-24-14-11-21-18-27(29(35)34-28(30(36)37)32(4,5)6)33-26(25(21)19-24)17-20-9-7-8-10-20/h11-16,18-20,28H,7-10,17H2,1-6H3,(H,34,35)(H,36,37).
What are the key properties of 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid?
2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 516.68 g/mol, XLogP of 7.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 70339773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).