3-[4-[2-[[4-[(3-hydroxy-3-methylbutyl)-methylcarbamoyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid

C33H41N3O5S — CID 71515367

IUPAC3-[4-[2-[[4-[(3-hydroxy-3-methylbutyl)-methylcarbamoyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCc1ccc(OCc2ccc(C(=O)N(C)CCC(C)(C)O)cc2C)c(-c2csc(N3CC4CCC(C3)C4C(=O)O)n2)c1
InChIInChI=1S/C33H41N3O5S/c1-20-6-11-28(41-18-25-10-7-22(15-21(25)2)30(37)35(5)13-12-33(3,4)40)26(14-20)27-19-42-32(34-27)36-16-23-8-9-24(17-36)29(23)31(38)39/h6-7,10-11,14-15,19,23-24,29,40H,8-9,12-13,16-18H2,1-5H3,(H,38,39)
InChIKeyKRKDIFKOKRIJJB-UHFFFAOYSA-N
MW591.77 g/mol
LogP5.79
Rot. Bonds10

About 3-[4-[2-[[4-[(3-hydroxy-3-methylbutyl)-methylcarbamoyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid

3-[4-[2-[[4-[(3-hydroxy-3-methylbutyl)-methylcarbamoyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 71515367) has the molecular formula C33H41N3O5S and a molecular weight of 591.77 g/mol. Its IUPAC name is 3-[4-[2-[[4-[(3-hydroxy-3-methylbutyl)-methylcarbamoyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name3-[4-[2-[[4-[(3-hydroxy-3-methylbutyl)-methylcarbamoyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID71515367
Molecular FormulaC33H41N3O5S
Molecular Weight591.77 g/mol
Exact Mass591.28
IUPAC Name3-[4-[2-[[4-[(3-hydroxy-3-methylbutyl)-methylcarbamoyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCc1ccc(OCc2ccc(C(=O)N(C)CCC(C)(C)O)cc2C)c(-c2csc(N3CC4CCC(C3)C4C(=O)O)n2)c1
InChIInChI=1S/C33H41N3O5S/c1-20-6-11-28(41-18-25-10-7-22(15-21(25)2)30(37)35(5)13-12-33(3,4)40)26(14-20)27-19-42-32(34-27)36-16-23-8-9-24(17-36)29(23)31(38)39/h6-7,10-11,14-15,19,23-24,29,40H,8-9,12-13,16-18H2,1-5H3,(H,38,39)
InChIKeyKRKDIFKOKRIJJB-UHFFFAOYSA-N
XLogP5.79
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.77
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[4-[2-[[4-[(3-hydroxy-3-methylbutyl)-methylcarbamoyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[4-[(3-hydroxy-3-methylbutyl)-methylcarbamoyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 3-[4-[2-[[4-[(3-hydroxy-3-methylbutyl)-methylcarbamoyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 71515367) is 3-[4-[2-[[4-[(3-hydroxy-3-methylbutyl)-methylcarbamoyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 3-[4-[2-[[4-[(3-hydroxy-3-methylbutyl)-methylcarbamoyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 3-[4-[2-[[4-[(3-hydroxy-3-methylbutyl)-methylcarbamoyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid is Cc1ccc(OCc2ccc(C(=O)N(C)CCC(C)(C)O)cc2C)c(-c2csc(N3CC4CCC(C3)C4C(=O)O)n2)c1.
What is the InChIKey of 3-[4-[2-[[4-[(3-hydroxy-3-methylbutyl)-methylcarbamoyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is KRKDIFKOKRIJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O5S/c1-20-6-11-28(41-18-25-10-7-22(15-21(25)2)30(37)35(5)13-12-33(3,4)40)26(14-20)27-19-42-32(34-27)36-16-23-8-9-24(17-36)29(23)31(38)39/h6-7,10-11,14-15,19,23-24,29,40H,8-9,12-13,16-18H2,1-5H3,(H,38,39).
What are the key properties of 3-[4-[2-[[4-[(3-hydroxy-3-methylbutyl)-methylcarbamoyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
3-[4-[2-[[4-[(3-hydroxy-3-methylbutyl)-methylcarbamoyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 591.77 g/mol, XLogP of 5.79, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[[4-[(3-hydroxy-3-methylbutyl)-methylcarbamoyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 71515367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).