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

C32H37N3O5S — CID 71515384

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

3-[4-[2-[[4-[(3R)-3-methoxypyrrolidine-1-carbonyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 71515384) has the molecular formula C32H37N3O5S and a molecular weight of 575.73 g/mol. Its IUPAC name is 3-[4-[2-[[4-[(3R)-3-methoxypyrrolidine-1-carbonyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[[4-[(3R)-3-methoxypyrrolidine-1-carbonyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
• PubChem CID: 71515384
• Molecular Formula: C32H37N3O5S
• Molecular Weight: 575.73 g/mol
• Exact Mass: 575.25
• IUPAC Name: 3-[4-[2-[[4-[(3R)-3-methoxypyrrolidine-1-carbonyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
• SMILES: CO[C@@H]1CCN(C(=O)c2ccc(COc3ccc(C)cc3-c3csc(N4CC5CCC(C4)C5C(=O)O)n3)c(C)c2)C1
• InChI: InChI=1S/C32H37N3O5S/c1-19-4-9-28(40-17-24-8-5-21(13-20(24)2)30(36)34-11-10-25(16-34)39-3)26(12-19)27-18-41-32(33-27)35-14-22-6-7-23(15-35)29(22)31(37)38/h4-5,8-9,12-13,18,22-23,25,29H,6-7,10-11,14-17H2,1-3H3,(H,37,38)/t22?,23?,25-,29?/m1/s1
• InChIKey: APYPTABAJDUHHE-KHUUPFGUSA-N
• XLogP: 5.41
• TPSA: 92.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.73
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[4-[(3R)-3-methoxypyrrolidine-1-carbonyl]-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-[(3R)-3-methoxypyrrolidine-1-carbonyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 71515384) is 3-[4-[2-[[4-[(3R)-3-methoxypyrrolidine-1-carbonyl]-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-[(3R)-3-methoxypyrrolidine-1-carbonyl]-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-[(3R)-3-methoxypyrrolidine-1-carbonyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid is CO[C@@H]1CCN(C(=O)c2ccc(COc3ccc(C)cc3-c3csc(N4CC5CCC(C4)C5C(=O)O)n3)c(C)c2)C1.

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

The InChIKey is APYPTABAJDUHHE-KHUUPFGUSA-N. The full InChI is InChI=1S/C32H37N3O5S/c1-19-4-9-28(40-17-24-8-5-21(13-20(24)2)30(36)34-11-10-25(16-34)39-3)26(12-19)27-18-41-32(33-27)35-14-22-6-7-23(15-35)29(22)31(37)38/h4-5,8-9,12-13,18,22-23,25,29H,6-7,10-11,14-17H2,1-3H3,(H,37,38)/t22?,23?,25-,29?/m1/s1.

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

3-[4-[2-[[4-[(3R)-3-methoxypyrrolidine-1-carbonyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 575.73 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[[4-[(3R)-3-methoxypyrrolidine-1-carbonyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 71515384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).