methyl 5-[(2S)-2-[(3S)-3-acetamido-3-phenylpropanoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C22H26N2O6 — CID 7132783

IUPACmethyl 5-[(2S)-2-[(3S)-3-acetamido-3-phenylpropanoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)C[C@H](NC(C)=O)c2ccccc2)c1C
InChIInChI=1S/C22H26N2O6/c1-12-19(22(28)29-5)13(2)23-20(12)21(27)14(3)30-18(26)11-17(24-15(4)25)16-9-7-6-8-10-16/h6-10,14,17,23H,11H2,1-5H3,(H,24,25)/t14-,17-/m0/s1
InChIKeyXKTZZQWNXOORKM-YOEHRIQHSA-N
MW414.46 g/mol
LogP2.80
Rot. Bonds8

About methyl 5-[(2S)-2-[(3S)-3-acetamido-3-phenylpropanoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[(2S)-2-[(3S)-3-acetamido-3-phenylpropanoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 7132783) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is methyl 5-[(2S)-2-[(3S)-3-acetamido-3-phenylpropanoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2S)-2-[(3S)-3-acetamido-3-phenylpropanoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID7132783
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Namemethyl 5-[(2S)-2-[(3S)-3-acetamido-3-phenylpropanoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)C[C@H](NC(C)=O)c2ccccc2)c1C
InChIInChI=1S/C22H26N2O6/c1-12-19(22(28)29-5)13(2)23-20(12)21(27)14(3)30-18(26)11-17(24-15(4)25)16-9-7-6-8-10-16/h6-10,14,17,23H,11H2,1-5H3,(H,24,25)/t14-,17-/m0/s1
InChIKeyXKTZZQWNXOORKM-YOEHRIQHSA-N
XLogP2.80
TPSA114.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 5-[(2S)-2-[(3S)-3-acetamido-3-phenylpropanoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 5-[(2S)-2-[(2S)-2-hydroxy-2-phenylacetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7821870
methyl 5-[(2R)-2-[2-(2-chlorophenyl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8633019
methyl 5-[(2S)-2-[2-(2-chlorophenyl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8633023
methyl 5-[(2R)-2-[2-(2-chlorophenoxy)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7847319
methyl 5-[(2R)-2-[(2S)-2-benzamidopropanoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7571973
methyl 2,4-dimethyl-5-[(2R)-2-[2-(2-propoxyphenoxy)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 7791174
4-O-[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506521
[(2R)-1-amino-1-oxopropan-2-yl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132707
methyl 2,4-dimethyl-5-[(2R)-2-[(2S)-2-phenylsulfanylpropanoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 7806587
methyl 5-[(2R)-2-[2-(4-fluorophenoxy)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7791597
methyl 5-[(2S)-2-(2-fluorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7864246
methyl 2,4-dimethyl-5-[(2R)-2-(2-phenoxybenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 7760836

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2S)-2-[(3S)-3-acetamido-3-phenylpropanoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[(2S)-2-[(3S)-3-acetamido-3-phenylpropanoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 7132783) is methyl 5-[(2S)-2-[(3S)-3-acetamido-3-phenylpropanoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[(2S)-2-[(3S)-3-acetamido-3-phenylpropanoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[(2S)-2-[(3S)-3-acetamido-3-phenylpropanoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)C[C@H](NC(C)=O)c2ccccc2)c1C.
What is the InChIKey of methyl 5-[(2S)-2-[(3S)-3-acetamido-3-phenylpropanoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is XKTZZQWNXOORKM-YOEHRIQHSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-12-19(22(28)29-5)13(2)23-20(12)21(27)14(3)30-18(26)11-17(24-15(4)25)16-9-7-6-8-10-16/h6-10,14,17,23H,11H2,1-5H3,(H,24,25)/t14-,17-/m0/s1.
What are the key properties of methyl 5-[(2S)-2-[(3S)-3-acetamido-3-phenylpropanoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[(2S)-2-[(3S)-3-acetamido-3-phenylpropanoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 414.46 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2S)-2-[(3S)-3-acetamido-3-phenylpropanoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7132783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).