(5R)-3-[4-[2-[[4-[(3-ethoxypyrrolidin-1-yl)-hydroxymethyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid

C33H41N3O5S — CID 130214646

IUPAC(5R)-3-[4-[2-[[4-[(3-ethoxypyrrolidin-1-yl)-hydroxymethyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCCOC1CCN(C(O)c2ccc(COc3ccc(C)cc3-c3csc(N4CC5CC[C@@H](C4)C5C(=O)O)n3)c(C)c2)C1
InChIInChI=1S/C33H41N3O5S/c1-4-40-26-11-12-35(17-26)31(37)22-6-9-25(21(3)14-22)18-41-29-10-5-20(2)13-27(29)28-19-42-33(34-28)36-15-23-7-8-24(16-36)30(23)32(38)39/h5-6,9-10,13-14,19,23-24,26,30-31,37H,4,7-8,11-12,15-18H2,1-3H3,(H,38,39)/t23-,24?,26?,30?,31?/m0/s1
InChIKeyFVLGYMNLXUOQTA-WWFUTMQTSA-N
MW591.77 g/mol
LogP5.65
Rot. Bonds10

About (5R)-3-[4-[2-[[4-[(3-ethoxypyrrolidin-1-yl)-hydroxymethyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid

(5R)-3-[4-[2-[[4-[(3-ethoxypyrrolidin-1-yl)-hydroxymethyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 130214646) has the molecular formula C33H41N3O5S and a molecular weight of 591.77 g/mol. Its IUPAC name is (5R)-3-[4-[2-[[4-[(3-ethoxypyrrolidin-1-yl)-hydroxymethyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name(5R)-3-[4-[2-[[4-[(3-ethoxypyrrolidin-1-yl)-hydroxymethyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID130214646
Molecular FormulaC33H41N3O5S
Molecular Weight591.77 g/mol
Exact Mass591.28
IUPAC Name(5R)-3-[4-[2-[[4-[(3-ethoxypyrrolidin-1-yl)-hydroxymethyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCCOC1CCN(C(O)c2ccc(COc3ccc(C)cc3-c3csc(N4CC5CC[C@@H](C4)C5C(=O)O)n3)c(C)c2)C1
InChIInChI=1S/C33H41N3O5S/c1-4-40-26-11-12-35(17-26)31(37)22-6-9-25(21(3)14-22)18-41-29-10-5-20(2)13-27(29)28-19-42-33(34-28)36-15-23-7-8-24(16-36)30(23)32(38)39/h5-6,9-10,13-14,19,23-24,26,30-31,37H,4,7-8,11-12,15-18H2,1-3H3,(H,38,39)/t23-,24?,26?,30?,31?/m0/s1
InChIKeyFVLGYMNLXUOQTA-WWFUTMQTSA-N
XLogP5.65
TPSA95.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.77
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (5R)-3-[4-[2-[[4-[(3-ethoxypyrrolidin-1-yl)-hydroxymethyl]-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 (5R)-3-[4-[2-[[4-[(3-ethoxypyrrolidin-1-yl)-hydroxymethyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of (5R)-3-[4-[2-[[4-[(3-ethoxypyrrolidin-1-yl)-hydroxymethyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 130214646) is (5R)-3-[4-[2-[[4-[(3-ethoxypyrrolidin-1-yl)-hydroxymethyl]-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 (5R)-3-[4-[2-[[4-[(3-ethoxypyrrolidin-1-yl)-hydroxymethyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for (5R)-3-[4-[2-[[4-[(3-ethoxypyrrolidin-1-yl)-hydroxymethyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid is CCOC1CCN(C(O)c2ccc(COc3ccc(C)cc3-c3csc(N4CC5CC[C@@H](C4)C5C(=O)O)n3)c(C)c2)C1.
What is the InChIKey of (5R)-3-[4-[2-[[4-[(3-ethoxypyrrolidin-1-yl)-hydroxymethyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is FVLGYMNLXUOQTA-WWFUTMQTSA-N. The full InChI is InChI=1S/C33H41N3O5S/c1-4-40-26-11-12-35(17-26)31(37)22-6-9-25(21(3)14-22)18-41-29-10-5-20(2)13-27(29)28-19-42-33(34-28)36-15-23-7-8-24(16-36)30(23)32(38)39/h5-6,9-10,13-14,19,23-24,26,30-31,37H,4,7-8,11-12,15-18H2,1-3H3,(H,38,39)/t23-,24?,26?,30?,31?/m0/s1.
What are the key properties of (5R)-3-[4-[2-[[4-[(3-ethoxypyrrolidin-1-yl)-hydroxymethyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
(5R)-3-[4-[2-[[4-[(3-ethoxypyrrolidin-1-yl)-hydroxymethyl]-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 5.65, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[4-[2-[[4-[(3-ethoxypyrrolidin-1-yl)-hydroxymethyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 130214646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).