3-[[6-(4-tert-butylphenoxy)-2-(2-cyclopentylacetyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-3-(4-phenoxyphenyl)propanoic acid

C42H46N2O6 — CID 68870813

IUPAC3-[[6-(4-tert-butylphenoxy)-2-(2-cyclopentylacetyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-3-(4-phenoxyphenyl)propanoic acid
SMILESCC(C)(C)c1ccc(Oc2ccc3c(c2)CCN(C(=O)CC2CCCC2)C3C(=O)NC(CC(=O)O)c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C42H46N2O6/c1-42(2,3)31-15-19-34(20-16-31)50-35-21-22-36-30(26-35)23-24-44(38(45)25-28-9-7-8-10-28)40(36)41(48)43-37(27-39(46)47)29-13-17-33(18-14-29)49-32-11-5-4-6-12-32/h4-6,11-22,26,28,37,40H,7-10,23-25,27H2,1-3H3,(H,43,48)(H,46,47)
InChIKeyNOSPUBPFFCCZIV-UHFFFAOYSA-N
MW674.84 g/mol
LogP8.91
Rot. Bonds11

About 3-[[6-(4-tert-butylphenoxy)-2-(2-cyclopentylacetyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-3-(4-phenoxyphenyl)propanoic acid

3-[[6-(4-tert-butylphenoxy)-2-(2-cyclopentylacetyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-3-(4-phenoxyphenyl)propanoic acid (PubChem CID 68870813) has the molecular formula C42H46N2O6 and a molecular weight of 674.84 g/mol. Its IUPAC name is 3-[[6-(4-tert-butylphenoxy)-2-(2-cyclopentylacetyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-3-(4-phenoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[6-(4-tert-butylphenoxy)-2-(2-cyclopentylacetyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-3-(4-phenoxyphenyl)propanoic acid
PubChem CID68870813
Molecular FormulaC42H46N2O6
Molecular Weight674.84 g/mol
Exact Mass674.34
IUPAC Name3-[[6-(4-tert-butylphenoxy)-2-(2-cyclopentylacetyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-3-(4-phenoxyphenyl)propanoic acid
SMILESCC(C)(C)c1ccc(Oc2ccc3c(c2)CCN(C(=O)CC2CCCC2)C3C(=O)NC(CC(=O)O)c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C42H46N2O6/c1-42(2,3)31-15-19-34(20-16-31)50-35-21-22-36-30(26-35)23-24-44(38(45)25-28-9-7-8-10-28)40(36)41(48)43-37(27-39(46)47)29-13-17-33(18-14-29)49-32-11-5-4-6-12-32/h4-6,11-22,26,28,37,40H,7-10,23-25,27H2,1-3H3,(H,43,48)(H,46,47)
InChIKeyNOSPUBPFFCCZIV-UHFFFAOYSA-N
XLogP8.91
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.84
LogP ≤ 58.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-tert-butylphenoxy)-2-(2-cyclopentylacetyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-3-(4-phenoxyphenyl)propanoic acid?
The IUPAC name of 3-[[6-(4-tert-butylphenoxy)-2-(2-cyclopentylacetyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-3-(4-phenoxyphenyl)propanoic acid (CID 68870813) is 3-[[6-(4-tert-butylphenoxy)-2-(2-cyclopentylacetyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-3-(4-phenoxyphenyl)propanoic acid.
What is the SMILES notation for 3-[[6-(4-tert-butylphenoxy)-2-(2-cyclopentylacetyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-3-(4-phenoxyphenyl)propanoic acid?
The canonical SMILES for 3-[[6-(4-tert-butylphenoxy)-2-(2-cyclopentylacetyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-3-(4-phenoxyphenyl)propanoic acid is CC(C)(C)c1ccc(Oc2ccc3c(c2)CCN(C(=O)CC2CCCC2)C3C(=O)NC(CC(=O)O)c2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of 3-[[6-(4-tert-butylphenoxy)-2-(2-cyclopentylacetyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-3-(4-phenoxyphenyl)propanoic acid?
The InChIKey is NOSPUBPFFCCZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N2O6/c1-42(2,3)31-15-19-34(20-16-31)50-35-21-22-36-30(26-35)23-24-44(38(45)25-28-9-7-8-10-28)40(36)41(48)43-37(27-39(46)47)29-13-17-33(18-14-29)49-32-11-5-4-6-12-32/h4-6,11-22,26,28,37,40H,7-10,23-25,27H2,1-3H3,(H,43,48)(H,46,47).
What are the key properties of 3-[[6-(4-tert-butylphenoxy)-2-(2-cyclopentylacetyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-3-(4-phenoxyphenyl)propanoic acid?
3-[[6-(4-tert-butylphenoxy)-2-(2-cyclopentylacetyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-3-(4-phenoxyphenyl)propanoic acid has a molecular weight of 674.84 g/mol, XLogP of 8.91, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-tert-butylphenoxy)-2-(2-cyclopentylacetyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-3-(4-phenoxyphenyl)propanoic acid is sourced from PubChem (CID 68870813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).