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

C39H40N2O4S — CID 11585412

IUPAC(2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-phenylthiophen-2-yl)propanoic acid
SMILESCC(C)(C)c1ccc(Oc2ccc3cc(C(=O)N[C@@H](Cc4ccc(-c5ccccc5)s4)C(=O)O)nc(CC4CCCC4)c3c2)cc1
InChIInChI=1S/C39H40N2O4S/c1-39(2,3)28-14-17-29(18-15-28)45-30-16-13-27-22-34(40-33(32(27)23-30)21-25-9-7-8-10-25)37(42)41-35(38(43)44)24-31-19-20-36(46-31)26-11-5-4-6-12-26/h4-6,11-20,22-23,25,35H,7-10,21,24H2,1-3H3,(H,41,42)(H,43,44)/t35-/m0/s1
InChIKeyVICJUPUFRIBZFZ-DHUJRADRSA-N
MW632.83 g/mol
LogP9.21
Rot. Bonds10

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

(2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-phenylthiophen-2-yl)propanoic acid (PubChem CID 11585412) has the molecular formula C39H40N2O4S and a molecular weight of 632.83 g/mol. Its IUPAC name is (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-phenylthiophen-2-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-phenylthiophen-2-yl)propanoic acid
PubChem CID11585412
Molecular FormulaC39H40N2O4S
Molecular Weight632.83 g/mol
Exact Mass632.27
IUPAC Name(2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-phenylthiophen-2-yl)propanoic acid
SMILESCC(C)(C)c1ccc(Oc2ccc3cc(C(=O)N[C@@H](Cc4ccc(-c5ccccc5)s4)C(=O)O)nc(CC4CCCC4)c3c2)cc1
InChIInChI=1S/C39H40N2O4S/c1-39(2,3)28-14-17-29(18-15-28)45-30-16-13-27-22-34(40-33(32(27)23-30)21-25-9-7-8-10-25)37(42)41-35(38(43)44)24-31-19-20-36(46-31)26-11-5-4-6-12-26/h4-6,11-20,22-23,25,35H,7-10,21,24H2,1-3H3,(H,41,42)(H,43,44)/t35-/m0/s1
InChIKeyVICJUPUFRIBZFZ-DHUJRADRSA-N
XLogP9.21
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.83
LogP ≤ 59.21
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-(5-phenylthiophen-2-yl)propanoic acid?
The IUPAC name of (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-phenylthiophen-2-yl)propanoic acid (CID 11585412) is (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-phenylthiophen-2-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-phenylthiophen-2-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-phenylthiophen-2-yl)propanoic acid is CC(C)(C)c1ccc(Oc2ccc3cc(C(=O)N[C@@H](Cc4ccc(-c5ccccc5)s4)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-(5-phenylthiophen-2-yl)propanoic acid?
The InChIKey is VICJUPUFRIBZFZ-DHUJRADRSA-N. The full InChI is InChI=1S/C39H40N2O4S/c1-39(2,3)28-14-17-29(18-15-28)45-30-16-13-27-22-34(40-33(32(27)23-30)21-25-9-7-8-10-25)37(42)41-35(38(43)44)24-31-19-20-36(46-31)26-11-5-4-6-12-26/h4-6,11-20,22-23,25,35H,7-10,21,24H2,1-3H3,(H,41,42)(H,43,44)/t35-/m0/s1.
What are the key properties of (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-phenylthiophen-2-yl)propanoic acid?
(2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-phenylthiophen-2-yl)propanoic acid has a molecular weight of 632.83 g/mol, XLogP of 9.21, 10 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-(5-phenylthiophen-2-yl)propanoic acid is sourced from PubChem (CID 11585412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).