(2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetic acid

C35H37F3N2O4 — CID 70339333

IUPAC(2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetic acid
SMILESCC(C)(C)c1ccc(Oc2ccc3cc(C(=O)N[C@H](C(=O)O)C4C=CC(C(F)(F)F)=CC4)nc(CC4CCCC4)c3c2)cc1
InChIInChI=1S/C35H37F3N2O4/c1-34(2,3)24-13-16-26(17-14-24)44-27-15-10-23-19-30(39-29(28(23)20-27)18-21-6-4-5-7-21)32(41)40-31(33(42)43)22-8-11-25(12-9-22)35(36,37)38/h8,10-17,19-22,31H,4-7,9,18H2,1-3H3,(H,40,41)(H,42,43)/t22?,31-/m0/s1
InChIKeyQULSCPZQSOCNMX-NMBPHSMGSA-N
MW606.69 g/mol
LogP8.31
Rot. Bonds8

About (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetic acid

(2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetic acid (PubChem CID 70339333) has the molecular formula C35H37F3N2O4 and a molecular weight of 606.69 g/mol. Its IUPAC name is (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetic acid
PubChem CID70339333
Molecular FormulaC35H37F3N2O4
Molecular Weight606.69 g/mol
Exact Mass606.27
IUPAC Name(2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetic acid
SMILESCC(C)(C)c1ccc(Oc2ccc3cc(C(=O)N[C@H](C(=O)O)C4C=CC(C(F)(F)F)=CC4)nc(CC4CCCC4)c3c2)cc1
InChIInChI=1S/C35H37F3N2O4/c1-34(2,3)24-13-16-26(17-14-24)44-27-15-10-23-19-30(39-29(28(23)20-27)18-21-6-4-5-7-21)32(41)40-31(33(42)43)22-8-11-25(12-9-22)35(36,37)38/h8,10-17,19-22,31H,4-7,9,18H2,1-3H3,(H,40,41)(H,42,43)/t22?,31-/m0/s1
InChIKeyQULSCPZQSOCNMX-NMBPHSMGSA-N
XLogP8.31
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.69
LogP ≤ 58.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 70339773
2-[[7-(4-tert-butylphenoxy)-1-ethylisoquinoline-3-carbonyl]amino]-2-[(1S)-cyclohexa-2,4-dien-1-yl]acetic acid
CID 70339327
7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl chloride
CID 86597133
2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(2,5-dichlorothiophen-3-yl)propanoic acid
CID 68973616
4-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-4-(4-fluorophenyl)butanoic acid
CID 68867504
(2S)-2-[[7-(4-tert-butylphenoxy)-1-cyclohexylisoquinoline-3-carbonyl]amino]-2-cyclohexa-2,4-dien-1-ylacetic acid
CID 70997054
3-(5-bromofuran-2-yl)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoic acid
CID 68972157
2-[[7-(4-tert-butylphenoxy)-1-(2-cyclopentylethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 143002282
3-benzylsulfonyl-3-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoic acid
CID 68867421
3-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 68869442
methyl 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(2,5-dichlorothiophen-3-yl)propanoate
CID 69413973
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetic acid?
The IUPAC name of (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetic acid (CID 70339333) is (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetic acid.
What is the SMILES notation for (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetic acid?
The canonical SMILES for (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetic acid is CC(C)(C)c1ccc(Oc2ccc3cc(C(=O)N[C@H](C(=O)O)C4C=CC(C(F)(F)F)=CC4)nc(CC4CCCC4)c3c2)cc1.
What is the InChIKey of (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetic acid?
The InChIKey is QULSCPZQSOCNMX-NMBPHSMGSA-N. The full InChI is InChI=1S/C35H37F3N2O4/c1-34(2,3)24-13-16-26(17-14-24)44-27-15-10-23-19-30(39-29(28(23)20-27)18-21-6-4-5-7-21)32(41)40-31(33(42)43)22-8-11-25(12-9-22)35(36,37)38/h8,10-17,19-22,31H,4-7,9,18H2,1-3H3,(H,40,41)(H,42,43)/t22?,31-/m0/s1.
What are the key properties of (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetic acid?
(2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetic acid has a molecular weight of 606.69 g/mol, XLogP of 8.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetic acid is sourced from PubChem (CID 70339333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).