[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]acetate

C20H21ClN2O5 — CID 8749569

About [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]acetate

[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]acetate (PubChem CID 8749569) has the molecular formula C20H21ClN2O5 and a molecular weight of 404.85 g/mol. Its IUPAC name is [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]acetate.

Molecular Properties

• Compound Name: [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]acetate
• PubChem CID: 8749569
• Molecular Formula: C20H21ClN2O5
• Molecular Weight: 404.85 g/mol
• Exact Mass: 404.11
• IUPAC Name: [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]acetate
• SMILES: CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)CNC(=O)c2ccc(Cl)cc2)c1C
• InChI: InChI=1S/C20H21ClN2O5/c1-10-17(12(3)24)11(2)23-18(10)19(26)13(4)28-16(25)9-22-20(27)14-5-7-15(21)8-6-14/h5-8,13,23H,9H2,1-4H3,(H,22,27)/t13-/m0/s1
• InChIKey: COAILJFEWPUSGO-ZDUSSCGKSA-N
• XLogP: 3.03
• TPSA: 105.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.85
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]acetate?

The IUPAC name of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]acetate (CID 8749569) is [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]acetate.

What is the SMILES notation for [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]acetate?

The canonical SMILES for [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]acetate is CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)CNC(=O)c2ccc(Cl)cc2)c1C.

What is the InChIKey of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]acetate?

The InChIKey is COAILJFEWPUSGO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21ClN2O5/c1-10-17(12(3)24)11(2)23-18(10)19(26)13(4)28-16(25)9-22-20(27)14-5-7-15(21)8-6-14/h5-8,13,23H,9H2,1-4H3,(H,22,27)/t13-/m0/s1.

What are the key properties of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]acetate?

[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]acetate has a molecular weight of 404.85 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]acetate is sourced from PubChem (CID 8749569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).