2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(2,5-dichlorothiophen-3-yl)propanoic acid

C33H34Cl2N2O4S — CID 68973616

IUPAC2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(2,5-dichlorothiophen-3-yl)propanoic acid
SMILESCC(C)(C)c1ccc(Oc2ccc3cc(C(=O)NC(Cc4cc(Cl)sc4Cl)C(=O)O)nc(CC4CCCC4)c3c2)cc1
InChIInChI=1S/C33H34Cl2N2O4S/c1-33(2,3)22-9-12-23(13-10-22)41-24-11-8-20-15-27(36-26(25(20)18-24)14-19-6-4-5-7-19)31(38)37-28(32(39)40)16-21-17-29(34)42-30(21)35/h8-13,15,17-19,28H,4-7,14,16H2,1-3H3,(H,37,38)(H,39,40)
InChIKeyJNPAAIFMYJBOSJ-UHFFFAOYSA-N
MW625.62 g/mol
LogP8.85
Rot. Bonds9

About 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(2,5-dichlorothiophen-3-yl)propanoic acid

2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(2,5-dichlorothiophen-3-yl)propanoic acid (PubChem CID 68973616) has the molecular formula C33H34Cl2N2O4S and a molecular weight of 625.62 g/mol. Its IUPAC name is 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(2,5-dichlorothiophen-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(2,5-dichlorothiophen-3-yl)propanoic acid
PubChem CID68973616
Molecular FormulaC33H34Cl2N2O4S
Molecular Weight625.62 g/mol
Exact Mass624.16
IUPAC Name2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(2,5-dichlorothiophen-3-yl)propanoic acid
SMILESCC(C)(C)c1ccc(Oc2ccc3cc(C(=O)NC(Cc4cc(Cl)sc4Cl)C(=O)O)nc(CC4CCCC4)c3c2)cc1
InChIInChI=1S/C33H34Cl2N2O4S/c1-33(2,3)22-9-12-23(13-10-22)41-24-11-8-20-15-27(36-26(25(20)18-24)14-19-6-4-5-7-19)31(38)37-28(32(39)40)16-21-17-29(34)42-30(21)35/h8-13,15,17-19,28H,4-7,14,16H2,1-3H3,(H,37,38)(H,39,40)
InChIKeyJNPAAIFMYJBOSJ-UHFFFAOYSA-N
XLogP8.85
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.62
LogP ≤ 58.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(2,5-dichlorothiophen-3-yl)propanoic acid?
The IUPAC name of 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(2,5-dichlorothiophen-3-yl)propanoic acid (CID 68973616) is 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(2,5-dichlorothiophen-3-yl)propanoic acid.
What is the SMILES notation for 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(2,5-dichlorothiophen-3-yl)propanoic acid?
The canonical SMILES for 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(2,5-dichlorothiophen-3-yl)propanoic acid is CC(C)(C)c1ccc(Oc2ccc3cc(C(=O)NC(Cc4cc(Cl)sc4Cl)C(=O)O)nc(CC4CCCC4)c3c2)cc1.
What is the InChIKey of 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(2,5-dichlorothiophen-3-yl)propanoic acid?
The InChIKey is JNPAAIFMYJBOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34Cl2N2O4S/c1-33(2,3)22-9-12-23(13-10-22)41-24-11-8-20-15-27(36-26(25(20)18-24)14-19-6-4-5-7-19)31(38)37-28(32(39)40)16-21-17-29(34)42-30(21)35/h8-13,15,17-19,28H,4-7,14,16H2,1-3H3,(H,37,38)(H,39,40).
What are the key properties of 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(2,5-dichlorothiophen-3-yl)propanoic acid?
2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(2,5-dichlorothiophen-3-yl)propanoic acid has a molecular weight of 625.62 g/mol, XLogP of 8.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(2,5-dichlorothiophen-3-yl)propanoic acid is sourced from PubChem (CID 68973616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).