methyl 4-[2-[cyclohexyl-(4-methoxybenzoyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

C27H36N2O5 — CID 42679413

IUPACmethyl 4-[2-[cyclohexyl-(4-methoxybenzoyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESCCn1c(C)c(C(=O)C(C)N(C(=O)c2ccc(OC)cc2)C2CCCCC2)c(C)c1C(=O)OC
InChIInChI=1S/C27H36N2O5/c1-7-28-18(3)23(17(2)24(28)27(32)34-6)25(30)19(4)29(21-11-9-8-10-12-21)26(31)20-13-15-22(33-5)16-14-20/h13-16,19,21H,7-12H2,1-6H3
InChIKeyHZJOMZLNFSHWBV-UHFFFAOYSA-N
MW468.59 g/mol
LogP4.97
Rot. Bonds8

About methyl 4-[2-[cyclohexyl-(4-methoxybenzoyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

methyl 4-[2-[cyclohexyl-(4-methoxybenzoyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (PubChem CID 42679413) has the molecular formula C27H36N2O5 and a molecular weight of 468.59 g/mol. Its IUPAC name is methyl 4-[2-[cyclohexyl-(4-methoxybenzoyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[cyclohexyl-(4-methoxybenzoyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
PubChem CID42679413
Molecular FormulaC27H36N2O5
Molecular Weight468.59 g/mol
Exact Mass468.26
IUPAC Namemethyl 4-[2-[cyclohexyl-(4-methoxybenzoyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESCCn1c(C)c(C(=O)C(C)N(C(=O)c2ccc(OC)cc2)C2CCCCC2)c(C)c1C(=O)OC
InChIInChI=1S/C27H36N2O5/c1-7-28-18(3)23(17(2)24(28)27(32)34-6)25(30)19(4)29(21-11-9-8-10-12-21)26(31)20-13-15-22(33-5)16-14-20/h13-16,19,21H,7-12H2,1-6H3
InChIKeyHZJOMZLNFSHWBV-UHFFFAOYSA-N
XLogP4.97
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[(2S)-2-[cyclopropyl-(3-methoxybenzoyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 93145489
ethyl 4-[2-[cyclohexyl-(4-methoxybenzoyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42679958
methyl 4-[2-[benzoyl(cyclohexyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42679333
methyl 4-[(2S)-2-[cyclopropyl(propanoyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 93145476
methyl 4-[2-[benzoyl(cyclohexyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42677753
methyl 4-[2-[cyclohexyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42666732
methyl 4-[2-[(4-methoxybenzoyl)-methylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42666667
methyl 1-ethyl-4-[2-[(4-fluorobenzoyl)-(3-methylbutyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42679488
methyl 4-[2-[benzoyl(2-methoxyethyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679362
methyl 4-[2-[(4-chlorobenzoyl)-prop-2-enylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679516
methyl 4-[2-[(4-chlorobenzoyl)-(3-ethoxypropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679485
methyl 4-[2-[1,3-benzodioxole-5-carbonyl(cyclohexyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42666730

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[cyclohexyl-(4-methoxybenzoyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[cyclohexyl-(4-methoxybenzoyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (CID 42679413) is methyl 4-[2-[cyclohexyl-(4-methoxybenzoyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[cyclohexyl-(4-methoxybenzoyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[cyclohexyl-(4-methoxybenzoyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is CCn1c(C)c(C(=O)C(C)N(C(=O)c2ccc(OC)cc2)C2CCCCC2)c(C)c1C(=O)OC.
What is the InChIKey of methyl 4-[2-[cyclohexyl-(4-methoxybenzoyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The InChIKey is HZJOMZLNFSHWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O5/c1-7-28-18(3)23(17(2)24(28)27(32)34-6)25(30)19(4)29(21-11-9-8-10-12-21)26(31)20-13-15-22(33-5)16-14-20/h13-16,19,21H,7-12H2,1-6H3.
What are the key properties of methyl 4-[2-[cyclohexyl-(4-methoxybenzoyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
methyl 4-[2-[cyclohexyl-(4-methoxybenzoyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate has a molecular weight of 468.59 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[cyclohexyl-(4-methoxybenzoyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 42679413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).