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

C37H38N2O5S — CID 11956169

IUPAC(2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[5-(furan-3-yl)thiophen-2-yl]propanoic acid
SMILESCC(C)(C)c1ccc(Oc2ccc3cc(C(=O)N[C@@H](Cc4ccc(-c5ccoc5)s4)C(=O)O)nc(CC4CCCC4)c3c2)cc1
InChIInChI=1S/C37H38N2O5S/c1-37(2,3)26-9-12-27(13-10-26)44-28-11-8-24-19-32(38-31(30(24)20-28)18-23-6-4-5-7-23)35(40)39-33(36(41)42)21-29-14-15-34(45-29)25-16-17-43-22-25/h8-17,19-20,22-23,33H,4-7,18,21H2,1-3H3,(H,39,40)(H,41,42)/t33-/m0/s1
InChIKeyQUMZPPAYEMWOEX-XIFFEERXSA-N
MW622.79 g/mol
LogP8.80
Rot. Bonds10

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

(2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[5-(furan-3-yl)thiophen-2-yl]propanoic acid (PubChem CID 11956169) has the molecular formula C37H38N2O5S and a molecular weight of 622.79 g/mol. Its IUPAC name is (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[5-(furan-3-yl)thiophen-2-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[5-(furan-3-yl)thiophen-2-yl]propanoic acid
PubChem CID11956169
Molecular FormulaC37H38N2O5S
Molecular Weight622.79 g/mol
Exact Mass622.25
IUPAC Name(2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[5-(furan-3-yl)thiophen-2-yl]propanoic acid
SMILESCC(C)(C)c1ccc(Oc2ccc3cc(C(=O)N[C@@H](Cc4ccc(-c5ccoc5)s4)C(=O)O)nc(CC4CCCC4)c3c2)cc1
InChIInChI=1S/C37H38N2O5S/c1-37(2,3)26-9-12-27(13-10-26)44-28-11-8-24-19-32(38-31(30(24)20-28)18-23-6-4-5-7-23)35(40)39-33(36(41)42)21-29-14-15-34(45-29)25-16-17-43-22-25/h8-17,19-20,22-23,33H,4-7,18,21H2,1-3H3,(H,39,40)(H,41,42)/t33-/m0/s1
InChIKeyQUMZPPAYEMWOEX-XIFFEERXSA-N
XLogP8.80
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.79
LogP ≤ 58.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[5-(furan-3-yl)thiophen-2-yl]propanoic acid with MolForge

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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-(furan-3-yl)thiophen-2-yl]propanoic acid?
The IUPAC name of (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[5-(furan-3-yl)thiophen-2-yl]propanoic acid (CID 11956169) is (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[5-(furan-3-yl)thiophen-2-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[5-(furan-3-yl)thiophen-2-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[5-(furan-3-yl)thiophen-2-yl]propanoic acid is CC(C)(C)c1ccc(Oc2ccc3cc(C(=O)N[C@@H](Cc4ccc(-c5ccoc5)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-(furan-3-yl)thiophen-2-yl]propanoic acid?
The InChIKey is QUMZPPAYEMWOEX-XIFFEERXSA-N. The full InChI is InChI=1S/C37H38N2O5S/c1-37(2,3)26-9-12-27(13-10-26)44-28-11-8-24-19-32(38-31(30(24)20-28)18-23-6-4-5-7-23)35(40)39-33(36(41)42)21-29-14-15-34(45-29)25-16-17-43-22-25/h8-17,19-20,22-23,33H,4-7,18,21H2,1-3H3,(H,39,40)(H,41,42)/t33-/m0/s1.
What are the key properties of (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[5-(furan-3-yl)thiophen-2-yl]propanoic acid?
(2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[5-(furan-3-yl)thiophen-2-yl]propanoic acid has a molecular weight of 622.79 g/mol, XLogP of 8.80, 10 rotatable bonds, 2 hydrogen bond donors, and 6 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-(furan-3-yl)thiophen-2-yl]propanoic acid is sourced from PubChem (CID 11956169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).