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

C33H35BrN2O5 — CID 68972157

IUPAC3-(5-bromofuran-2-yl)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoic acid
SMILESCC(C)(C)c1ccc(Oc2ccc3cc(C(=O)NC(Cc4ccc(Br)o4)C(=O)O)nc(CC4CCCC4)c3c2)cc1
InChIInChI=1S/C33H35BrN2O5/c1-33(2,3)22-9-12-23(13-10-22)40-24-11-8-21-17-28(35-27(26(21)18-24)16-20-6-4-5-7-20)31(37)36-29(32(38)39)19-25-14-15-30(34)41-25/h8-15,17-18,20,29H,4-7,16,19H2,1-3H3,(H,36,37)(H,38,39)
InChIKeyPFXRKMAFNAYHLQ-UHFFFAOYSA-N
MW619.56 g/mol
LogP7.84
Rot. Bonds9

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

3-(5-bromofuran-2-yl)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoic acid (PubChem CID 68972157) has the molecular formula C33H35BrN2O5 and a molecular weight of 619.56 g/mol. Its IUPAC name is 3-(5-bromofuran-2-yl)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(5-bromofuran-2-yl)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoic acid
PubChem CID68972157
Molecular FormulaC33H35BrN2O5
Molecular Weight619.56 g/mol
Exact Mass618.17
IUPAC Name3-(5-bromofuran-2-yl)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoic acid
SMILESCC(C)(C)c1ccc(Oc2ccc3cc(C(=O)NC(Cc4ccc(Br)o4)C(=O)O)nc(CC4CCCC4)c3c2)cc1
InChIInChI=1S/C33H35BrN2O5/c1-33(2,3)22-9-12-23(13-10-22)40-24-11-8-21-17-28(35-27(26(21)18-24)16-20-6-4-5-7-20)31(37)36-29(32(38)39)19-25-14-15-30(34)41-25/h8-15,17-18,20,29H,4-7,16,19H2,1-3H3,(H,36,37)(H,38,39)
InChIKeyPFXRKMAFNAYHLQ-UHFFFAOYSA-N
XLogP7.84
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.56
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromofuran-2-yl)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-(5-bromofuran-2-yl)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoic acid (CID 68972157) is 3-(5-bromofuran-2-yl)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-(5-bromofuran-2-yl)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-(5-bromofuran-2-yl)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoic acid is CC(C)(C)c1ccc(Oc2ccc3cc(C(=O)NC(Cc4ccc(Br)o4)C(=O)O)nc(CC4CCCC4)c3c2)cc1.
What is the InChIKey of 3-(5-bromofuran-2-yl)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoic acid?
The InChIKey is PFXRKMAFNAYHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35BrN2O5/c1-33(2,3)22-9-12-23(13-10-22)40-24-11-8-21-17-28(35-27(26(21)18-24)16-20-6-4-5-7-20)31(37)36-29(32(38)39)19-25-14-15-30(34)41-25/h8-15,17-18,20,29H,4-7,16,19H2,1-3H3,(H,36,37)(H,38,39).
What are the key properties of 3-(5-bromofuran-2-yl)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoic acid?
3-(5-bromofuran-2-yl)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoic acid has a molecular weight of 619.56 g/mol, XLogP of 7.84, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromofuran-2-yl)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 68972157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).