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

C21H33N3O5 — CID 42674802

IUPACmethyl 4-[2-[tert-butylcarbamoyl(oxolan-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C)c(C(=O)C(C)N(CC2CCCO2)C(=O)NC(C)(C)C)c1C
InChIInChI=1S/C21H33N3O5/c1-12-16(13(2)22-17(12)19(26)28-7)18(25)14(3)24(11-15-9-8-10-29-15)20(27)23-21(4,5)6/h14-15,22H,8-11H2,1-7H3,(H,23,27)
InChIKeyFKWOPPMDMPQTOY-UHFFFAOYSA-N
MW407.51 g/mol
LogP2.98
Rot. Bonds6

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

methyl 4-[2-[tert-butylcarbamoyl(oxolan-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 42674802) has the molecular formula C21H33N3O5 and a molecular weight of 407.51 g/mol. Its IUPAC name is methyl 4-[2-[tert-butylcarbamoyl(oxolan-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[tert-butylcarbamoyl(oxolan-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID42674802
Molecular FormulaC21H33N3O5
Molecular Weight407.51 g/mol
Exact Mass407.24
IUPAC Namemethyl 4-[2-[tert-butylcarbamoyl(oxolan-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C)c(C(=O)C(C)N(CC2CCCO2)C(=O)NC(C)(C)C)c1C
InChIInChI=1S/C21H33N3O5/c1-12-16(13(2)22-17(12)19(26)28-7)18(25)14(3)24(11-15-9-8-10-29-15)20(27)23-21(4,5)6/h14-15,22H,8-11H2,1-7H3,(H,23,27)
InChIKeyFKWOPPMDMPQTOY-UHFFFAOYSA-N
XLogP2.98
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl 3,5-dimethyl-4-[2-[oxolan-2-ylmethyl(propan-2-ylcarbamoyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
CID 42822572
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
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
methyl 4-[2-[cyclobutanecarbonyl(furan-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674368

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[tert-butylcarbamoyl(oxolan-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[tert-butylcarbamoyl(oxolan-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 42674802) is methyl 4-[2-[tert-butylcarbamoyl(oxolan-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[tert-butylcarbamoyl(oxolan-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[tert-butylcarbamoyl(oxolan-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]c(C)c(C(=O)C(C)N(CC2CCCO2)C(=O)NC(C)(C)C)c1C.
What is the InChIKey of methyl 4-[2-[tert-butylcarbamoyl(oxolan-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is FKWOPPMDMPQTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O5/c1-12-16(13(2)22-17(12)19(26)28-7)18(25)14(3)24(11-15-9-8-10-29-15)20(27)23-21(4,5)6/h14-15,22H,8-11H2,1-7H3,(H,23,27).
What are the key properties of methyl 4-[2-[tert-butylcarbamoyl(oxolan-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
methyl 4-[2-[tert-butylcarbamoyl(oxolan-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 407.51 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[tert-butylcarbamoyl(oxolan-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 42674802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).