3-benzylsulfonyl-3-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoic acid

C36H40N2O6S — CID 68867421

IUPAC3-benzylsulfonyl-3-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoic acid
SMILESCC(C)(C)c1ccc(Oc2ccc3cc(C(=O)NC(CC(=O)O)S(=O)(=O)Cc4ccccc4)nc(CC4CCCC4)c3c2)cc1
InChIInChI=1S/C36H40N2O6S/c1-36(2,3)27-14-17-28(18-15-27)44-29-16-13-26-20-32(37-31(30(26)21-29)19-24-9-7-8-10-24)35(41)38-33(22-34(39)40)45(42,43)23-25-11-5-4-6-12-25/h4-6,11-18,20-21,24,33H,7-10,19,22-23H2,1-3H3,(H,38,41)(H,39,40)
InChIKeyIERQRYFMVYFNQB-UHFFFAOYSA-N
MW628.79 g/mol
LogP7.20
Rot. Bonds11

About 3-benzylsulfonyl-3-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoic acid

3-benzylsulfonyl-3-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoic acid (PubChem CID 68867421) has the molecular formula C36H40N2O6S and a molecular weight of 628.79 g/mol. Its IUPAC name is 3-benzylsulfonyl-3-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-benzylsulfonyl-3-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoic acid
PubChem CID68867421
Molecular FormulaC36H40N2O6S
Molecular Weight628.79 g/mol
Exact Mass628.26
IUPAC Name3-benzylsulfonyl-3-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoic acid
SMILESCC(C)(C)c1ccc(Oc2ccc3cc(C(=O)NC(CC(=O)O)S(=O)(=O)Cc4ccccc4)nc(CC4CCCC4)c3c2)cc1
InChIInChI=1S/C36H40N2O6S/c1-36(2,3)27-14-17-28(18-15-27)44-29-16-13-26-20-32(37-31(30(26)21-29)19-24-9-7-8-10-24)35(41)38-33(22-34(39)40)45(42,43)23-25-11-5-4-6-12-25/h4-6,11-18,20-21,24,33H,7-10,19,22-23H2,1-3H3,(H,38,41)(H,39,40)
InChIKeyIERQRYFMVYFNQB-UHFFFAOYSA-N
XLogP7.20
TPSA122.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.79
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfonyl-3-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-benzylsulfonyl-3-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoic acid (CID 68867421) is 3-benzylsulfonyl-3-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-benzylsulfonyl-3-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-benzylsulfonyl-3-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoic acid is CC(C)(C)c1ccc(Oc2ccc3cc(C(=O)NC(CC(=O)O)S(=O)(=O)Cc4ccccc4)nc(CC4CCCC4)c3c2)cc1.
What is the InChIKey of 3-benzylsulfonyl-3-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoic acid?
The InChIKey is IERQRYFMVYFNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N2O6S/c1-36(2,3)27-14-17-28(18-15-27)44-29-16-13-26-20-32(37-31(30(26)21-29)19-24-9-7-8-10-24)35(41)38-33(22-34(39)40)45(42,43)23-25-11-5-4-6-12-25/h4-6,11-18,20-21,24,33H,7-10,19,22-23H2,1-3H3,(H,38,41)(H,39,40).
What are the key properties of 3-benzylsulfonyl-3-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoic acid?
3-benzylsulfonyl-3-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoic acid has a molecular weight of 628.79 g/mol, XLogP of 7.20, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfonyl-3-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 68867421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).