methyl 3,5-dimethyl-4-[2-[oxolan-2-ylmethyl(propan-2-ylcarbamoyl)amino]propanoyl]-1H-pyrrole-2-carboxylate

C20H31N3O5 — CID 42822572

IUPACmethyl 3,5-dimethyl-4-[2-[oxolan-2-ylmethyl(propan-2-ylcarbamoyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C)c(C(=O)C(C)N(CC2CCCO2)C(=O)NC(C)C)c1C
InChIInChI=1S/C20H31N3O5/c1-11(2)21-20(26)23(10-15-8-7-9-28-15)14(5)18(24)16-12(3)17(19(25)27-6)22-13(16)4/h11,14-15,22H,7-10H2,1-6H3,(H,21,26)
InChIKeyACIVLWWPQHPARC-UHFFFAOYSA-N
MW393.48 g/mol
LogP2.59
Rot. Bonds7

About methyl 3,5-dimethyl-4-[2-[oxolan-2-ylmethyl(propan-2-ylcarbamoyl)amino]propanoyl]-1H-pyrrole-2-carboxylate

methyl 3,5-dimethyl-4-[2-[oxolan-2-ylmethyl(propan-2-ylcarbamoyl)amino]propanoyl]-1H-pyrrole-2-carboxylate (PubChem CID 42822572) has the molecular formula C20H31N3O5 and a molecular weight of 393.48 g/mol. Its IUPAC name is methyl 3,5-dimethyl-4-[2-[oxolan-2-ylmethyl(propan-2-ylcarbamoyl)amino]propanoyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,5-dimethyl-4-[2-[oxolan-2-ylmethyl(propan-2-ylcarbamoyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
PubChem CID42822572
Molecular FormulaC20H31N3O5
Molecular Weight393.48 g/mol
Exact Mass393.23
IUPAC Namemethyl 3,5-dimethyl-4-[2-[oxolan-2-ylmethyl(propan-2-ylcarbamoyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C)c(C(=O)C(C)N(CC2CCCO2)C(=O)NC(C)C)c1C
InChIInChI=1S/C20H31N3O5/c1-11(2)21-20(26)23(10-15-8-7-9-28-15)14(5)18(24)16-12(3)17(19(25)27-6)22-13(16)4/h11,14-15,22H,7-10H2,1-6H3,(H,21,26)
InChIKeyACIVLWWPQHPARC-UHFFFAOYSA-N
XLogP2.59
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3,5-dimethyl-4-[2-[oxolan-2-ylmethyl(propan-2-ylcarbamoyl)amino]propanoyl]-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 4-[2-[tert-butylcarbamoyl(oxolan-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674802
methyl 4-[(2R)-2-[cyclopropanecarbonyl-[[(2R)-oxolan-2-yl]methyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141656
methyl 4-[2-[cyclopropanecarbonyl(oxolan-2-ylmethyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679469
methyl 4-[(2R)-2-[cyclohexylmethyl-(4-fluorobenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141740
ethyl 4-[(2R)-2-[2-methoxyethyl(propan-2-ylcarbamoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93140008
methyl 4-[2-[cyclopropanecarbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42822628
methyl 4-[(2R)-2-[(4-chlorobenzoyl)-(cyclopropylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141712
methyl 4-[2-[ethyl(2-methylpropanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674580
methyl 4-[2-[cyclopropanecarbonyl(methyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42675046
ethyl 3,5-dimethyl-4-[2-[3-methylbutanoyl(oxolan-2-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42671269
methyl 4-[2-[ethylcarbamoyl(2-methoxyethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674514
methyl 4-[(2R)-2-[cyclobutanecarbonyl(cyclohexyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141973

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dimethyl-4-[2-[oxolan-2-ylmethyl(propan-2-ylcarbamoyl)amino]propanoyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 3,5-dimethyl-4-[2-[oxolan-2-ylmethyl(propan-2-ylcarbamoyl)amino]propanoyl]-1H-pyrrole-2-carboxylate (CID 42822572) is methyl 3,5-dimethyl-4-[2-[oxolan-2-ylmethyl(propan-2-ylcarbamoyl)amino]propanoyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3,5-dimethyl-4-[2-[oxolan-2-ylmethyl(propan-2-ylcarbamoyl)amino]propanoyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 3,5-dimethyl-4-[2-[oxolan-2-ylmethyl(propan-2-ylcarbamoyl)amino]propanoyl]-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]c(C)c(C(=O)C(C)N(CC2CCCO2)C(=O)NC(C)C)c1C.
What is the InChIKey of methyl 3,5-dimethyl-4-[2-[oxolan-2-ylmethyl(propan-2-ylcarbamoyl)amino]propanoyl]-1H-pyrrole-2-carboxylate?
The InChIKey is ACIVLWWPQHPARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O5/c1-11(2)21-20(26)23(10-15-8-7-9-28-15)14(5)18(24)16-12(3)17(19(25)27-6)22-13(16)4/h11,14-15,22H,7-10H2,1-6H3,(H,21,26).
What are the key properties of methyl 3,5-dimethyl-4-[2-[oxolan-2-ylmethyl(propan-2-ylcarbamoyl)amino]propanoyl]-1H-pyrrole-2-carboxylate?
methyl 3,5-dimethyl-4-[2-[oxolan-2-ylmethyl(propan-2-ylcarbamoyl)amino]propanoyl]-1H-pyrrole-2-carboxylate has a molecular weight of 393.48 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dimethyl-4-[2-[oxolan-2-ylmethyl(propan-2-ylcarbamoyl)amino]propanoyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 42822572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).