ethyl 5-[2-[(2S)-2-[(2-chlorobenzoyl)amino]propanoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C21H23ClN2O6 — CID 2458221

IUPACethyl 5-[2-[(2S)-2-[(2-chlorobenzoyl)amino]propanoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)[C@H](C)NC(=O)c2ccccc2Cl)c1C
InChIInChI=1S/C21H23ClN2O6/c1-5-29-21(28)17-11(2)18(23-12(17)3)16(25)10-30-20(27)13(4)24-19(26)14-8-6-7-9-15(14)22/h6-9,13,23H,5,10H2,1-4H3,(H,24,26)/t13-/m0/s1
InChIKeyAQYALGZFMPWSHV-ZDUSSCGKSA-N
MW434.88 g/mol
LogP3.01
Rot. Bonds8

About ethyl 5-[2-[(2S)-2-[(2-chlorobenzoyl)amino]propanoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-[(2S)-2-[(2-chlorobenzoyl)amino]propanoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 2458221) has the molecular formula C21H23ClN2O6 and a molecular weight of 434.88 g/mol. Its IUPAC name is ethyl 5-[2-[(2S)-2-[(2-chlorobenzoyl)amino]propanoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[(2S)-2-[(2-chlorobenzoyl)amino]propanoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID2458221
Molecular FormulaC21H23ClN2O6
Molecular Weight434.88 g/mol
Exact Mass434.12
IUPAC Nameethyl 5-[2-[(2S)-2-[(2-chlorobenzoyl)amino]propanoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)[C@H](C)NC(=O)c2ccccc2Cl)c1C
InChIInChI=1S/C21H23ClN2O6/c1-5-29-21(28)17-11(2)18(23-12(17)3)16(25)10-30-20(27)13(4)24-19(26)14-8-6-7-9-15(14)22/h6-9,13,23H,5,10H2,1-4H3,(H,24,26)/t13-/m0/s1
InChIKeyAQYALGZFMPWSHV-ZDUSSCGKSA-N
XLogP3.01
TPSA114.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[(2S)-2-[(2-chlorobenzoyl)amino]propanoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[(2S)-2-[(2-chlorobenzoyl)amino]propanoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 2458221) is ethyl 5-[2-[(2S)-2-[(2-chlorobenzoyl)amino]propanoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[(2S)-2-[(2-chlorobenzoyl)amino]propanoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[(2S)-2-[(2-chlorobenzoyl)amino]propanoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)[C@H](C)NC(=O)c2ccccc2Cl)c1C.
What is the InChIKey of ethyl 5-[2-[(2S)-2-[(2-chlorobenzoyl)amino]propanoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is AQYALGZFMPWSHV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23ClN2O6/c1-5-29-21(28)17-11(2)18(23-12(17)3)16(25)10-30-20(27)13(4)24-19(26)14-8-6-7-9-15(14)22/h6-9,13,23H,5,10H2,1-4H3,(H,24,26)/t13-/m0/s1.
What are the key properties of ethyl 5-[2-[(2S)-2-[(2-chlorobenzoyl)amino]propanoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-[(2S)-2-[(2-chlorobenzoyl)amino]propanoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 434.88 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[(2S)-2-[(2-chlorobenzoyl)amino]propanoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2458221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).