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

C32H40N2O4 — CID 68868145

IUPAC4-[[1-(cyclopentylmethyl)-7-[4-(2-methylpropyl)phenoxy]isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)Cc1ccc(Oc2ccc3cc(C(=O)NCC(C)(C)CC(=O)O)nc(CC4CCCC4)c3c2)cc1
InChIInChI=1S/C32H40N2O4/c1-21(2)15-23-9-12-25(13-10-23)38-26-14-11-24-17-29(31(37)33-20-32(3,4)19-30(35)36)34-28(27(24)18-26)16-22-7-5-6-8-22/h9-14,17-18,21-22H,5-8,15-16,19-20H2,1-4H3,(H,33,37)(H,35,36)
InChIKeyLLXSYKXAKCZQOA-UHFFFAOYSA-N
MW516.68 g/mol
LogP7.19
Rot. Bonds11

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

4-[[1-(cyclopentylmethyl)-7-[4-(2-methylpropyl)phenoxy]isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 68868145) has the molecular formula C32H40N2O4 and a molecular weight of 516.68 g/mol. Its IUPAC name is 4-[[1-(cyclopentylmethyl)-7-[4-(2-methylpropyl)phenoxy]isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[[1-(cyclopentylmethyl)-7-[4-(2-methylpropyl)phenoxy]isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid
PubChem CID68868145
Molecular FormulaC32H40N2O4
Molecular Weight516.68 g/mol
Exact Mass516.30
IUPAC Name4-[[1-(cyclopentylmethyl)-7-[4-(2-methylpropyl)phenoxy]isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)Cc1ccc(Oc2ccc3cc(C(=O)NCC(C)(C)CC(=O)O)nc(CC4CCCC4)c3c2)cc1
InChIInChI=1S/C32H40N2O4/c1-21(2)15-23-9-12-25(13-10-23)38-26-14-11-24-17-29(31(37)33-20-32(3,4)19-30(35)36)34-28(27(24)18-26)16-22-7-5-6-8-22/h9-14,17-18,21-22H,5-8,15-16,19-20H2,1-4H3,(H,33,37)(H,35,36)
InChIKeyLLXSYKXAKCZQOA-UHFFFAOYSA-N
XLogP7.19
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.68
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[1-(cyclopentylmethyl)-7-[4-(2-methylpropyl)phenoxy]isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid with MolForge

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Related Compounds

4-[[1-(cyclopentylmethyl)-7-(4-propan-2-ylcyclohexyl)oxyisoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 68870968
4-[[6-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 68866818
4-[[7-(4-tert-butylbenzoyl)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 68867793
2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 70339773
7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl chloride
CID 86597133
3-benzylsulfonyl-3-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoic acid
CID 68867421
4-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-4-(4-fluorophenyl)butanoic acid
CID 68867504
N-[(5-bromothiophen-2-yl)methyl]-7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carboxamide
CID 173186406
3-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 68869442
2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(2,5-dichlorothiophen-3-yl)propanoic acid
CID 68973616
(2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-prop-1-en-2-ylfuran-2-yl)propanoic acid
CID 18457650
7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)-N-[4-(hydroxymethyl)-1,1-dioxothian-4-yl]isoquinoline-3-carboxamide
CID 143002179

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(cyclopentylmethyl)-7-[4-(2-methylpropyl)phenoxy]isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of 4-[[1-(cyclopentylmethyl)-7-[4-(2-methylpropyl)phenoxy]isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid (CID 68868145) is 4-[[1-(cyclopentylmethyl)-7-[4-(2-methylpropyl)phenoxy]isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-[[1-(cyclopentylmethyl)-7-[4-(2-methylpropyl)phenoxy]isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-[[1-(cyclopentylmethyl)-7-[4-(2-methylpropyl)phenoxy]isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid is CC(C)Cc1ccc(Oc2ccc3cc(C(=O)NCC(C)(C)CC(=O)O)nc(CC4CCCC4)c3c2)cc1.
What is the InChIKey of 4-[[1-(cyclopentylmethyl)-7-[4-(2-methylpropyl)phenoxy]isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is LLXSYKXAKCZQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O4/c1-21(2)15-23-9-12-25(13-10-23)38-26-14-11-24-17-29(31(37)33-20-32(3,4)19-30(35)36)34-28(27(24)18-26)16-22-7-5-6-8-22/h9-14,17-18,21-22H,5-8,15-16,19-20H2,1-4H3,(H,33,37)(H,35,36).
What are the key properties of 4-[[1-(cyclopentylmethyl)-7-[4-(2-methylpropyl)phenoxy]isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid?
4-[[1-(cyclopentylmethyl)-7-[4-(2-methylpropyl)phenoxy]isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 516.68 g/mol, XLogP of 7.19, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(cyclopentylmethyl)-7-[4-(2-methylpropyl)phenoxy]isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 68868145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).