(2S)-2-[[6-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid

C32H40N2O4 — CID 11706248

IUPAC(2S)-2-[[6-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)c1ccc(Oc2ccc3c(CC4CCCC4)nc(C(=O)N[C@H](C(=O)O)C(C)(C)C)cc3c2)cc1
InChIInChI=1S/C32H40N2O4/c1-31(2,3)22-11-13-23(14-12-22)38-24-15-16-25-21(18-24)19-27(33-26(25)17-20-9-7-8-10-20)29(35)34-28(30(36)37)32(4,5)6/h11-16,18-20,28H,7-10,17H2,1-6H3,(H,34,35)(H,36,37)/t28-/m1/s1
InChIKeyNLKAPGOUWIWFOD-MUUNZHRXSA-N
MW516.68 g/mol
LogP7.29
Rot. Bonds7

About (2S)-2-[[6-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid

(2S)-2-[[6-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 11706248) has the molecular formula C32H40N2O4 and a molecular weight of 516.68 g/mol. Its IUPAC name is (2S)-2-[[6-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[6-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid
PubChem CID11706248
Molecular FormulaC32H40N2O4
Molecular Weight516.68 g/mol
Exact Mass516.30
IUPAC Name(2S)-2-[[6-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)c1ccc(Oc2ccc3c(CC4CCCC4)nc(C(=O)N[C@H](C(=O)O)C(C)(C)C)cc3c2)cc1
InChIInChI=1S/C32H40N2O4/c1-31(2,3)22-11-13-23(14-12-22)38-24-15-16-25-21(18-24)19-27(33-26(25)17-20-9-7-8-10-20)29(35)34-28(30(36)37)32(4,5)6/h11-16,18-20,28H,7-10,17H2,1-6H3,(H,34,35)(H,36,37)/t28-/m1/s1
InChIKeyNLKAPGOUWIWFOD-MUUNZHRXSA-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 (2S)-2-[[6-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[[6-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid (CID 11706248) is (2S)-2-[[6-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[[6-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[[6-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)c1ccc(Oc2ccc3c(CC4CCCC4)nc(C(=O)N[C@H](C(=O)O)C(C)(C)C)cc3c2)cc1.
What is the InChIKey of (2S)-2-[[6-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is NLKAPGOUWIWFOD-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H40N2O4/c1-31(2,3)22-11-13-23(14-12-22)38-24-15-16-25-21(18-24)19-27(33-26(25)17-20-9-7-8-10-20)29(35)34-28(30(36)37)32(4,5)6/h11-16,18-20,28H,7-10,17H2,1-6H3,(H,34,35)(H,36,37)/t28-/m1/s1.
What are the key properties of (2S)-2-[[6-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid?
(2S)-2-[[6-(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 (2S)-2-[[6-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 11706248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).