(2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-thiophen-3-ylpropanoic acid

C33H36N2O4S — CID 11628245

IUPAC(2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-thiophen-3-ylpropanoic acid
SMILESCC(C)(C)c1ccc(Oc2ccc3cc(C(=O)N[C@@H](Cc4ccsc4)C(=O)O)nc(CC4CCCC4)c3c2)cc1
InChIInChI=1S/C33H36N2O4S/c1-33(2,3)24-9-12-25(13-10-24)39-26-11-8-23-18-29(34-28(27(23)19-26)16-21-6-4-5-7-21)31(36)35-30(32(37)38)17-22-14-15-40-20-22/h8-15,18-21,30H,4-7,16-17H2,1-3H3,(H,35,36)(H,37,38)/t30-/m0/s1
InChIKeyFVPQXERIRFVDJZ-PMERELPUSA-N
MW556.73 g/mol
LogP7.54
Rot. Bonds9

About (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-thiophen-3-ylpropanoic acid

(2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-thiophen-3-ylpropanoic acid (PubChem CID 11628245) has the molecular formula C33H36N2O4S and a molecular weight of 556.73 g/mol. Its IUPAC name is (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-thiophen-3-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-thiophen-3-ylpropanoic acid
PubChem CID11628245
Molecular FormulaC33H36N2O4S
Molecular Weight556.73 g/mol
Exact Mass556.24
IUPAC Name(2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-thiophen-3-ylpropanoic acid
SMILESCC(C)(C)c1ccc(Oc2ccc3cc(C(=O)N[C@@H](Cc4ccsc4)C(=O)O)nc(CC4CCCC4)c3c2)cc1
InChIInChI=1S/C33H36N2O4S/c1-33(2,3)24-9-12-25(13-10-24)39-26-11-8-23-18-29(34-28(27(23)19-26)16-21-6-4-5-7-21)31(36)35-30(32(37)38)17-22-14-15-40-20-22/h8-15,18-21,30H,4-7,16-17H2,1-3H3,(H,35,36)(H,37,38)/t30-/m0/s1
InChIKeyFVPQXERIRFVDJZ-PMERELPUSA-N
XLogP7.54
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.73
LogP ≤ 57.54
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-thiophen-3-ylpropanoic acid?
The IUPAC name of (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-thiophen-3-ylpropanoic acid (CID 11628245) is (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-thiophen-3-ylpropanoic acid.
What is the SMILES notation for (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-thiophen-3-ylpropanoic acid?
The canonical SMILES for (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-thiophen-3-ylpropanoic acid is CC(C)(C)c1ccc(Oc2ccc3cc(C(=O)N[C@@H](Cc4ccsc4)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-thiophen-3-ylpropanoic acid?
The InChIKey is FVPQXERIRFVDJZ-PMERELPUSA-N. The full InChI is InChI=1S/C33H36N2O4S/c1-33(2,3)24-9-12-25(13-10-24)39-26-11-8-23-18-29(34-28(27(23)19-26)16-21-6-4-5-7-21)31(36)35-30(32(37)38)17-22-14-15-40-20-22/h8-15,18-21,30H,4-7,16-17H2,1-3H3,(H,35,36)(H,37,38)/t30-/m0/s1.
What are the key properties of (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-thiophen-3-ylpropanoic acid?
(2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-thiophen-3-ylpropanoic acid has a molecular weight of 556.73 g/mol, XLogP of 7.54, 9 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-thiophen-3-ylpropanoic acid is sourced from PubChem (CID 11628245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).