(2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propanoic acid

C40H39F3N2O4S — CID 11957027

IUPAC(2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propanoic acid
SMILESCC(C)(C)c1ccc(Oc2ccc3cc(C(=O)N[C@@H](Cc4ccc(-c5ccc(C(F)(F)F)cc5)s4)C(=O)O)nc(CC4CCCC4)c3c2)cc1
InChIInChI=1S/C40H39F3N2O4S/c1-39(2,3)27-13-16-29(17-14-27)49-30-15-10-26-21-34(44-33(32(26)22-30)20-24-6-4-5-7-24)37(46)45-35(38(47)48)23-31-18-19-36(50-31)25-8-11-28(12-9-25)40(41,42)43/h8-19,21-22,24,35H,4-7,20,23H2,1-3H3,(H,45,46)(H,47,48)/t35-/m0/s1
InChIKeyJXLPYOHTGHFSQX-DHUJRADRSA-N
MW700.82 g/mol
LogP10.23
Rot. Bonds10

About (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propanoic acid

(2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propanoic acid (PubChem CID 11957027) has the molecular formula C40H39F3N2O4S and a molecular weight of 700.82 g/mol. Its IUPAC name is (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propanoic acid
PubChem CID11957027
Molecular FormulaC40H39F3N2O4S
Molecular Weight700.82 g/mol
Exact Mass700.26
IUPAC Name(2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propanoic acid
SMILESCC(C)(C)c1ccc(Oc2ccc3cc(C(=O)N[C@@H](Cc4ccc(-c5ccc(C(F)(F)F)cc5)s4)C(=O)O)nc(CC4CCCC4)c3c2)cc1
InChIInChI=1S/C40H39F3N2O4S/c1-39(2,3)27-13-16-29(17-14-27)49-30-15-10-26-21-34(44-33(32(26)22-30)20-24-6-4-5-7-24)37(46)45-35(38(47)48)23-31-18-19-36(50-31)25-8-11-28(12-9-25)40(41,42)43/h8-19,21-22,24,35H,4-7,20,23H2,1-3H3,(H,45,46)(H,47,48)/t35-/m0/s1
InChIKeyJXLPYOHTGHFSQX-DHUJRADRSA-N
XLogP10.23
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.82
LogP ≤ 510.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propanoic acid?
The IUPAC name of (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propanoic acid (CID 11957027) is (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propanoic acid is CC(C)(C)c1ccc(Oc2ccc3cc(C(=O)N[C@@H](Cc4ccc(-c5ccc(C(F)(F)F)cc5)s4)C(=O)O)nc(CC4CCCC4)c3c2)cc1.
What is the InChIKey of (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propanoic acid?
The InChIKey is JXLPYOHTGHFSQX-DHUJRADRSA-N. The full InChI is InChI=1S/C40H39F3N2O4S/c1-39(2,3)27-13-16-29(17-14-27)49-30-15-10-26-21-34(44-33(32(26)22-30)20-24-6-4-5-7-24)37(46)45-35(38(47)48)23-31-18-19-36(50-31)25-8-11-28(12-9-25)40(41,42)43/h8-19,21-22,24,35H,4-7,20,23H2,1-3H3,(H,45,46)(H,47,48)/t35-/m0/s1.
What are the key properties of (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propanoic acid?
(2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propanoic acid has a molecular weight of 700.82 g/mol, XLogP of 10.23, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propanoic acid is sourced from PubChem (CID 11957027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).