1-[5-[2-[4-(3,4-dimethylphenyl)-5-[[(2S)-2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid

C32H41N5O4S — CID 158515096

About 1-[5-[2-[4-(3,4-dimethylphenyl)-5-[[(2S)-2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid

1-[5-[2-[4-(3,4-dimethylphenyl)-5-[[(2S)-2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 158515096) has the molecular formula C32H41N5O4S and a molecular weight of 591.78 g/mol. Its IUPAC name is 1-[5-[2-[4-(3,4-dimethylphenyl)-5-[[(2S)-2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[2-[4-(3,4-dimethylphenyl)-5-[[(2S)-2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• PubChem CID: 158515096
• Molecular Formula: C32H41N5O4S
• Molecular Weight: 591.78 g/mol
• Exact Mass: 591.29
• IUPAC Name: 1-[5-[2-[4-(3,4-dimethylphenyl)-5-[[(2S)-2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• SMILES: COC(C)(C)[C@@H]1CCCN1Cc1sc(CC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1ccc(C)c(C)c1
• InChI: InChI=1S/C32H41N5O4S/c1-20-8-9-23(15-21(20)2)30-26(19-37-12-6-7-27(37)32(3,4)41-5)42-29(35-30)16-25(38)24-17-34-28(18-33-24)36-13-10-22(11-14-36)31(39)40/h8-9,15,17-18,22,27H,6-7,10-14,16,19H2,1-5H3,(H,39,40)/t27-/m0/s1
• InChIKey: HLNLFYYLDLJQAH-MHZLTWQESA-N
• XLogP: 5.33
• TPSA: 108.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.78
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[4-(3,4-dimethylphenyl)-5-[[(2S)-2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[5-[2-[4-(3,4-dimethylphenyl)-5-[[(2S)-2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 158515096) is 1-[5-[2-[4-(3,4-dimethylphenyl)-5-[[(2S)-2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[5-[2-[4-(3,4-dimethylphenyl)-5-[[(2S)-2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[5-[2-[4-(3,4-dimethylphenyl)-5-[[(2S)-2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid is COC(C)(C)[C@@H]1CCCN1Cc1sc(CC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1ccc(C)c(C)c1.

What is the InChIKey of 1-[5-[2-[4-(3,4-dimethylphenyl)-5-[[(2S)-2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid?

The InChIKey is HLNLFYYLDLJQAH-MHZLTWQESA-N. The full InChI is InChI=1S/C32H41N5O4S/c1-20-8-9-23(15-21(20)2)30-26(19-37-12-6-7-27(37)32(3,4)41-5)42-29(35-30)16-25(38)24-17-34-28(18-33-24)36-13-10-22(11-14-36)31(39)40/h8-9,15,17-18,22,27H,6-7,10-14,16,19H2,1-5H3,(H,39,40)/t27-/m0/s1.

What are the key properties of 1-[5-[2-[4-(3,4-dimethylphenyl)-5-[[(2S)-2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid?

1-[5-[2-[4-(3,4-dimethylphenyl)-5-[[(2S)-2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 591.78 g/mol, XLogP of 5.33, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[4-(3,4-dimethylphenyl)-5-[[(2S)-2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 158515096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).