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

C38H44N2O4S — CID 11956167

IUPAC(2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-cyclopentylthiophen-2-yl)propanoic acid
SMILESCC(C)(C)c1ccc(Oc2ccc3cc(C(=O)N[C@@H](Cc4ccc(C5CCCC5)s4)C(=O)O)nc(CC4CCCC4)c3c2)cc1
InChIInChI=1S/C38H44N2O4S/c1-38(2,3)27-13-16-28(17-14-27)44-29-15-12-26-21-33(39-32(31(26)22-29)20-24-8-4-5-9-24)36(41)40-34(37(42)43)23-30-18-19-35(45-30)25-10-6-7-11-25/h12-19,21-22,24-25,34H,4-11,20,23H2,1-3H3,(H,40,41)(H,42,43)/t34-/m0/s1
InChIKeyFCOLALZYXQZRRS-UMSFTDKQSA-N
MW624.85 g/mol
LogP9.20
Rot. Bonds10

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

(2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-cyclopentylthiophen-2-yl)propanoic acid (PubChem CID 11956167) has the molecular formula C38H44N2O4S and a molecular weight of 624.85 g/mol. Its IUPAC name is (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-cyclopentylthiophen-2-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-cyclopentylthiophen-2-yl)propanoic acid
PubChem CID11956167
Molecular FormulaC38H44N2O4S
Molecular Weight624.85 g/mol
Exact Mass624.30
IUPAC Name(2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-cyclopentylthiophen-2-yl)propanoic acid
SMILESCC(C)(C)c1ccc(Oc2ccc3cc(C(=O)N[C@@H](Cc4ccc(C5CCCC5)s4)C(=O)O)nc(CC4CCCC4)c3c2)cc1
InChIInChI=1S/C38H44N2O4S/c1-38(2,3)27-13-16-28(17-14-27)44-29-15-12-26-21-33(39-32(31(26)22-29)20-24-8-4-5-9-24)36(41)40-34(37(42)43)23-30-18-19-35(45-30)25-10-6-7-11-25/h12-19,21-22,24-25,34H,4-11,20,23H2,1-3H3,(H,40,41)(H,42,43)/t34-/m0/s1
InChIKeyFCOLALZYXQZRRS-UMSFTDKQSA-N
XLogP9.20
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.85
LogP ≤ 59.20
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-cyclopentylthiophen-2-yl)propanoic acid?
The IUPAC name of (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-cyclopentylthiophen-2-yl)propanoic acid (CID 11956167) is (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-cyclopentylthiophen-2-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-cyclopentylthiophen-2-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-cyclopentylthiophen-2-yl)propanoic acid is CC(C)(C)c1ccc(Oc2ccc3cc(C(=O)N[C@@H](Cc4ccc(C5CCCC5)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-cyclopentylthiophen-2-yl)propanoic acid?
The InChIKey is FCOLALZYXQZRRS-UMSFTDKQSA-N. The full InChI is InChI=1S/C38H44N2O4S/c1-38(2,3)27-13-16-28(17-14-27)44-29-15-12-26-21-33(39-32(31(26)22-29)20-24-8-4-5-9-24)36(41)40-34(37(42)43)23-30-18-19-35(45-30)25-10-6-7-11-25/h12-19,21-22,24-25,34H,4-11,20,23H2,1-3H3,(H,40,41)(H,42,43)/t34-/m0/s1.
What are the key properties of (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-cyclopentylthiophen-2-yl)propanoic acid?
(2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-cyclopentylthiophen-2-yl)propanoic acid has a molecular weight of 624.85 g/mol, XLogP of 9.20, 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-cyclopentylthiophen-2-yl)propanoic acid is sourced from PubChem (CID 11956167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).