[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate

C21H30N2O5S — CID 7739253

About [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate (PubChem CID 7739253) has the molecular formula C21H30N2O5S and a molecular weight of 422.55 g/mol. Its IUPAC name is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate.

Molecular Properties

• Compound Name: [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
• PubChem CID: 7739253
• Molecular Formula: C21H30N2O5S
• Molecular Weight: 422.55 g/mol
• Exact Mass: 422.19
• IUPAC Name: [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
• SMILES: CC(=O)c1c(C)[nH]c(C(=O)COC(=O)CSCC(=O)N(C)C2CCCCC2)c1C
• InChI: InChI=1S/C21H30N2O5S/c1-13-20(15(3)24)14(2)22-21(13)17(25)10-28-19(27)12-29-11-18(26)23(4)16-8-6-5-7-9-16/h16,22H,5-12H2,1-4H3
• InChIKey: UXMIXCJSPZWTKH-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 96.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.55
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate?

The IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate (CID 7739253) is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate.

What is the SMILES notation for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate?

The canonical SMILES for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate is CC(=O)c1c(C)[nH]c(C(=O)COC(=O)CSCC(=O)N(C)C2CCCCC2)c1C.

What is the InChIKey of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate?

The InChIKey is UXMIXCJSPZWTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5S/c1-13-20(15(3)24)14(2)22-21(13)17(25)10-28-19(27)12-29-11-18(26)23(4)16-8-6-5-7-9-16/h16,22H,5-12H2,1-4H3.

What are the key properties of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate?

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate has a molecular weight of 422.55 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 7739253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).