methyl 4-[(2R)-2-[cyclohexylmethyl(2-methylpropanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C22H34N2O4 — CID 93141742

IUPACmethyl 4-[(2R)-2-[cyclohexylmethyl(2-methylpropanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C)c(C(=O)[C@@H](C)N(CC2CCCCC2)C(=O)C(C)C)c1C
InChIInChI=1S/C22H34N2O4/c1-13(2)21(26)24(12-17-10-8-7-9-11-17)16(5)20(25)18-14(3)19(22(27)28-6)23-15(18)4/h13,16-17,23H,7-12H2,1-6H3/t16-/m1/s1
InChIKeyBJLQEKGJECIYKT-MRXNPFEDSA-N
MW390.52 g/mol
LogP4.05
Rot. Bonds7

About methyl 4-[(2R)-2-[cyclohexylmethyl(2-methylpropanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

methyl 4-[(2R)-2-[cyclohexylmethyl(2-methylpropanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 93141742) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is methyl 4-[(2R)-2-[cyclohexylmethyl(2-methylpropanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2R)-2-[cyclohexylmethyl(2-methylpropanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID93141742
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC Namemethyl 4-[(2R)-2-[cyclohexylmethyl(2-methylpropanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C)c(C(=O)[C@@H](C)N(CC2CCCCC2)C(=O)C(C)C)c1C
InChIInChI=1S/C22H34N2O4/c1-13(2)21(26)24(12-17-10-8-7-9-11-17)16(5)20(25)18-14(3)19(22(27)28-6)23-15(18)4/h13,16-17,23H,7-12H2,1-6H3/t16-/m1/s1
InChIKeyBJLQEKGJECIYKT-MRXNPFEDSA-N
XLogP4.05
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(2R)-2-[cyclohexylmethyl(2-methylpropanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 4-[(2R)-2-[cyclohexylmethyl-(4-fluorobenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141740
methyl 4-[2-[ethyl(2-methylpropanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674580
methyl 4-[2-[cyclohexylmethyl(2-methylpropanoyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677641
methyl 4-[(2R)-2-[(4-chlorobenzoyl)-(cyclopropylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141712
methyl 4-[(2R)-2-[cyclopropylmethyl(thiophene-2-carbonyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141698
methyl 4-[(2R)-2-[cyclobutanecarbonyl(cyclohexyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141973
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(3-methylbutyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42822628
methyl 3,5-dimethyl-4-[(2S)-2-[2-methylpropanoyl(pyridin-3-ylmethyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
CID 97499664
methyl 4-[2-[cyclopropanecarbonyl(methyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42675046
methyl 4-[2-[tert-butylcarbamoyl(oxolan-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674802

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R)-2-[cyclohexylmethyl(2-methylpropanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[(2R)-2-[cyclohexylmethyl(2-methylpropanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 93141742) is methyl 4-[(2R)-2-[cyclohexylmethyl(2-methylpropanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[(2R)-2-[cyclohexylmethyl(2-methylpropanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[(2R)-2-[cyclohexylmethyl(2-methylpropanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]c(C)c(C(=O)[C@@H](C)N(CC2CCCCC2)C(=O)C(C)C)c1C.
What is the InChIKey of methyl 4-[(2R)-2-[cyclohexylmethyl(2-methylpropanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is BJLQEKGJECIYKT-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H34N2O4/c1-13(2)21(26)24(12-17-10-8-7-9-11-17)16(5)20(25)18-14(3)19(22(27)28-6)23-15(18)4/h13,16-17,23H,7-12H2,1-6H3/t16-/m1/s1.
What are the key properties of methyl 4-[(2R)-2-[cyclohexylmethyl(2-methylpropanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
methyl 4-[(2R)-2-[cyclohexylmethyl(2-methylpropanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 390.52 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R)-2-[cyclohexylmethyl(2-methylpropanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 93141742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).