1-[2-[5-(3,5-dimethylphenyl)-2-[1-(2-ethylpyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl]-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidine-4-carboxylic acid

C32H43N3O3S — CID 142864251

About 1-[2-[5-(3,5-dimethylphenyl)-2-[1-(2-ethylpyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl]-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidine-4-carboxylic acid

1-[2-[5-(3,5-dimethylphenyl)-2-[1-(2-ethylpyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl]-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidine-4-carboxylic acid (PubChem CID 142864251) has the molecular formula C32H43N3O3S and a molecular weight of 549.78 g/mol. Its IUPAC name is 1-[2-[5-(3,5-dimethylphenyl)-2-[1-(2-ethylpyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl]-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[5-(3,5-dimethylphenyl)-2-[1-(2-ethylpyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl]-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidine-4-carboxylic acid
• PubChem CID: 142864251
• Molecular Formula: C32H43N3O3S
• Molecular Weight: 549.78 g/mol
• Exact Mass: 549.30
• IUPAC Name: 1-[2-[5-(3,5-dimethylphenyl)-2-[1-(2-ethylpyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl]-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidine-4-carboxylic acid
• SMILES: CCC1CCCN1C(=O)C(C)(C)c1cc2c(CCN3CCC(C(=O)O)CC3)c(-c3cc(C)cc(C)c3)[nH]c2s1
• InChI: InChI=1S/C32H43N3O3S/c1-6-24-8-7-12-35(24)31(38)32(4,5)27-19-26-25(11-15-34-13-9-22(10-14-34)30(36)37)28(33-29(26)39-27)23-17-20(2)16-21(3)18-23/h16-19,22,24,33H,6-15H2,1-5H3,(H,36,37)
• InChIKey: WWNFEAPZFIOTCQ-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 76.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.78
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(3,5-dimethylphenyl)-2-[1-(2-ethylpyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl]-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[2-[5-(3,5-dimethylphenyl)-2-[1-(2-ethylpyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl]-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidine-4-carboxylic acid (CID 142864251) is 1-[2-[5-(3,5-dimethylphenyl)-2-[1-(2-ethylpyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl]-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[2-[5-(3,5-dimethylphenyl)-2-[1-(2-ethylpyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl]-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[2-[5-(3,5-dimethylphenyl)-2-[1-(2-ethylpyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl]-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidine-4-carboxylic acid is CCC1CCCN1C(=O)C(C)(C)c1cc2c(CCN3CCC(C(=O)O)CC3)c(-c3cc(C)cc(C)c3)[nH]c2s1.

What is the InChIKey of 1-[2-[5-(3,5-dimethylphenyl)-2-[1-(2-ethylpyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl]-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidine-4-carboxylic acid?

The InChIKey is WWNFEAPZFIOTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O3S/c1-6-24-8-7-12-35(24)31(38)32(4,5)27-19-26-25(11-15-34-13-9-22(10-14-34)30(36)37)28(33-29(26)39-27)23-17-20(2)16-21(3)18-23/h16-19,22,24,33H,6-15H2,1-5H3,(H,36,37).

What are the key properties of 1-[2-[5-(3,5-dimethylphenyl)-2-[1-(2-ethylpyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl]-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidine-4-carboxylic acid?

1-[2-[5-(3,5-dimethylphenyl)-2-[1-(2-ethylpyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl]-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidine-4-carboxylic acid has a molecular weight of 549.78 g/mol, XLogP of 6.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5-(3,5-dimethylphenyl)-2-[1-(2-ethylpyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl]-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 142864251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).