2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]-[(5-methylthiophen-2-yl)methyl]amino]acetic acid

C34H38N2O4S — CID 11956276

IUPAC2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]-[(5-methylthiophen-2-yl)methyl]amino]acetic acid
SMILESCc1ccc(CN(CC(=O)O)C(=O)c2cc3ccc(Oc4ccc(C(C)(C)C)cc4)cc3c(CC3CCCC3)n2)s1
InChIInChI=1S/C34H38N2O4S/c1-22-9-16-28(41-22)20-36(21-32(37)38)33(39)31-18-24-10-13-27(40-26-14-11-25(12-15-26)34(2,3)4)19-29(24)30(35-31)17-23-7-5-6-8-23/h9-16,18-19,23H,5-8,17,20-21H2,1-4H3,(H,37,38)
InChIKeyYSKLQRCBKPHJDK-UHFFFAOYSA-N
MW570.76 g/mol
LogP8.15
Rot. Bonds9

About 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]-[(5-methylthiophen-2-yl)methyl]amino]acetic acid

2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]-[(5-methylthiophen-2-yl)methyl]amino]acetic acid (PubChem CID 11956276) has the molecular formula C34H38N2O4S and a molecular weight of 570.76 g/mol. Its IUPAC name is 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]-[(5-methylthiophen-2-yl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]-[(5-methylthiophen-2-yl)methyl]amino]acetic acid
PubChem CID11956276
Molecular FormulaC34H38N2O4S
Molecular Weight570.76 g/mol
Exact Mass570.26
IUPAC Name2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]-[(5-methylthiophen-2-yl)methyl]amino]acetic acid
SMILESCc1ccc(CN(CC(=O)O)C(=O)c2cc3ccc(Oc4ccc(C(C)(C)C)cc4)cc3c(CC3CCCC3)n2)s1
InChIInChI=1S/C34H38N2O4S/c1-22-9-16-28(41-22)20-36(21-32(37)38)33(39)31-18-24-10-13-27(40-26-14-11-25(12-15-26)34(2,3)4)19-29(24)30(35-31)17-23-7-5-6-8-23/h9-16,18-19,23H,5-8,17,20-21H2,1-4H3,(H,37,38)
InChIKeyYSKLQRCBKPHJDK-UHFFFAOYSA-N
XLogP8.15
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.76
LogP ≤ 58.15
H-Bond Donors ≤ 51
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]-[(5-methylthiophen-2-yl)methyl]amino]acetic acid?
The IUPAC name of 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]-[(5-methylthiophen-2-yl)methyl]amino]acetic acid (CID 11956276) is 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]-[(5-methylthiophen-2-yl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]-[(5-methylthiophen-2-yl)methyl]amino]acetic acid?
The canonical SMILES for 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]-[(5-methylthiophen-2-yl)methyl]amino]acetic acid is Cc1ccc(CN(CC(=O)O)C(=O)c2cc3ccc(Oc4ccc(C(C)(C)C)cc4)cc3c(CC3CCCC3)n2)s1.
What is the InChIKey of 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]-[(5-methylthiophen-2-yl)methyl]amino]acetic acid?
The InChIKey is YSKLQRCBKPHJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O4S/c1-22-9-16-28(41-22)20-36(21-32(37)38)33(39)31-18-24-10-13-27(40-26-14-11-25(12-15-26)34(2,3)4)19-29(24)30(35-31)17-23-7-5-6-8-23/h9-16,18-19,23H,5-8,17,20-21H2,1-4H3,(H,37,38).
What are the key properties of 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]-[(5-methylthiophen-2-yl)methyl]amino]acetic acid?
2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]-[(5-methylthiophen-2-yl)methyl]amino]acetic acid has a molecular weight of 570.76 g/mol, XLogP of 8.15, 9 rotatable bonds, 1 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]-[(5-methylthiophen-2-yl)methyl]amino]acetic acid is sourced from PubChem (CID 11956276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).