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

C32H41N3O5S — CID 130215297

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

(1R,5S)-3-[4-[2-[[4-[[2-ethoxyethyl(methyl)amino]-hydroxymethyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 130215297) has the molecular formula C32H41N3O5S and a molecular weight of 579.76 g/mol. Its IUPAC name is (1R,5S)-3-[4-[2-[[4-[[2-ethoxyethyl(methyl)amino]-hydroxymethyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

• Compound Name: (1R,5S)-3-[4-[2-[[4-[[2-ethoxyethyl(methyl)amino]-hydroxymethyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
• PubChem CID: 130215297
• Molecular Formula: C32H41N3O5S
• Molecular Weight: 579.76 g/mol
• Exact Mass: 579.28
• IUPAC Name: (1R,5S)-3-[4-[2-[[4-[[2-ethoxyethyl(methyl)amino]-hydroxymethyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
• SMILES: CCOCCN(C)C(O)c1ccc(COc2ccc(C)cc2-c2csc(N3C[C@H]4CC[C@@H](C3)C4C(=O)O)n2)c(C)c1
• InChI: InChI=1S/C32H41N3O5S/c1-5-39-13-12-34(4)30(36)22-7-10-25(21(3)15-22)18-40-28-11-6-20(2)14-26(28)27-19-41-32(33-27)35-16-23-8-9-24(17-35)29(23)31(37)38/h6-7,10-11,14-15,19,23-24,29-30,36H,5,8-9,12-13,16-18H2,1-4H3,(H,37,38)/t23-,24+,29?,30?
• InChIKey: YTWPULABRKXRRW-FEUHWDRCSA-N
• XLogP: 5.51
• TPSA: 95.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.76
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[4-[2-[[4-[[2-ethoxyethyl(methyl)amino]-hydroxymethyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?

The IUPAC name of (1R,5S)-3-[4-[2-[[4-[[2-ethoxyethyl(methyl)amino]-hydroxymethyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 130215297) is (1R,5S)-3-[4-[2-[[4-[[2-ethoxyethyl(methyl)amino]-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 (1R,5S)-3-[4-[2-[[4-[[2-ethoxyethyl(methyl)amino]-hydroxymethyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?

The canonical SMILES for (1R,5S)-3-[4-[2-[[4-[[2-ethoxyethyl(methyl)amino]-hydroxymethyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid is CCOCCN(C)C(O)c1ccc(COc2ccc(C)cc2-c2csc(N3C[C@H]4CC[C@@H](C3)C4C(=O)O)n2)c(C)c1.

What is the InChIKey of (1R,5S)-3-[4-[2-[[4-[[2-ethoxyethyl(methyl)amino]-hydroxymethyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?

The InChIKey is YTWPULABRKXRRW-FEUHWDRCSA-N. The full InChI is InChI=1S/C32H41N3O5S/c1-5-39-13-12-34(4)30(36)22-7-10-25(21(3)15-22)18-40-28-11-6-20(2)14-26(28)27-19-41-32(33-27)35-16-23-8-9-24(17-35)29(23)31(37)38/h6-7,10-11,14-15,19,23-24,29-30,36H,5,8-9,12-13,16-18H2,1-4H3,(H,37,38)/t23-,24+,29?,30?.

What are the key properties of (1R,5S)-3-[4-[2-[[4-[[2-ethoxyethyl(methyl)amino]-hydroxymethyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?

(1R,5S)-3-[4-[2-[[4-[[2-ethoxyethyl(methyl)amino]-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 579.76 g/mol, XLogP of 5.51, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-3-[4-[2-[[4-[[2-ethoxyethyl(methyl)amino]-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 130215297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).