methyl 4-[(2S)-2-[(2-chlorobenzoyl)-(cyclohexylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate

C26H33ClN2O4 — CID 93144590

IUPACmethyl 4-[(2S)-2-[(2-chlorobenzoyl)-(cyclohexylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(C)c(C(=O)[C@H](C)N(CC2CCCCC2)C(=O)c2ccccc2Cl)c(C)n1C
InChIInChI=1S/C26H33ClN2O4/c1-16-22(17(2)28(4)23(16)26(32)33-5)24(30)18(3)29(15-19-11-7-6-8-12-19)25(31)20-13-9-10-14-21(20)27/h9-10,13-14,18-19H,6-8,11-12,15H2,1-5H3/t18-/m0/s1
InChIKeyCOATYIWLPLHAAU-SFHVURJKSA-N
MW473.01 g/mol
LogP5.38
Rot. Bonds7

About methyl 4-[(2S)-2-[(2-chlorobenzoyl)-(cyclohexylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate

methyl 4-[(2S)-2-[(2-chlorobenzoyl)-(cyclohexylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate (PubChem CID 93144590) has the molecular formula C26H33ClN2O4 and a molecular weight of 473.01 g/mol. Its IUPAC name is methyl 4-[(2S)-2-[(2-chlorobenzoyl)-(cyclohexylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2S)-2-[(2-chlorobenzoyl)-(cyclohexylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
PubChem CID93144590
Molecular FormulaC26H33ClN2O4
Molecular Weight473.01 g/mol
Exact Mass472.21
IUPAC Namemethyl 4-[(2S)-2-[(2-chlorobenzoyl)-(cyclohexylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(C)c(C(=O)[C@H](C)N(CC2CCCCC2)C(=O)c2ccccc2Cl)c(C)n1C
InChIInChI=1S/C26H33ClN2O4/c1-16-22(17(2)28(4)23(16)26(32)33-5)24(30)18(3)29(15-19-11-7-6-8-12-19)25(31)20-13-9-10-14-21(20)27/h9-10,13-14,18-19H,6-8,11-12,15H2,1-5H3/t18-/m0/s1
InChIKeyCOATYIWLPLHAAU-SFHVURJKSA-N
XLogP5.38
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.01
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(2S)-2-[(2-chlorobenzoyl)-(cyclohexylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 4-[2-[(2-chlorobenzoyl)-(cyclohexylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677644
methyl 4-[2-[cyclohexylmethyl(cyclopropanecarbonyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677648
methyl 4-[(2R)-2-[(2-chlorobenzoyl)-cyclopropylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144401
methyl 4-[2-[cyclohexylmethyl(2-methylpropanoyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677641
methyl 4-[2-[benzoyl(cyclohexyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42679333
methyl 4-[(2S)-2-[cyclopentanecarbonyl(ethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144382
ethyl 4-[2-[(2-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42674949
methyl 4-[2-[(3-fluorobenzoyl)-(oxolan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677565
methyl 4-[(2R)-2-[benzoyl(propan-2-yl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144355
methyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677604
methyl 4-[(2S)-2-[cyclopropanecarbonyl(cyclopropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144416
methyl 4-[2-[benzenesulfonyl(cyclopropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677993

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-2-[(2-chlorobenzoyl)-(cyclohexylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[(2S)-2-[(2-chlorobenzoyl)-(cyclohexylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate (CID 93144590) is methyl 4-[(2S)-2-[(2-chlorobenzoyl)-(cyclohexylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[(2S)-2-[(2-chlorobenzoyl)-(cyclohexylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[(2S)-2-[(2-chlorobenzoyl)-(cyclohexylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate is COC(=O)c1c(C)c(C(=O)[C@H](C)N(CC2CCCCC2)C(=O)c2ccccc2Cl)c(C)n1C.
What is the InChIKey of methyl 4-[(2S)-2-[(2-chlorobenzoyl)-(cyclohexylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The InChIKey is COATYIWLPLHAAU-SFHVURJKSA-N. The full InChI is InChI=1S/C26H33ClN2O4/c1-16-22(17(2)28(4)23(16)26(32)33-5)24(30)18(3)29(15-19-11-7-6-8-12-19)25(31)20-13-9-10-14-21(20)27/h9-10,13-14,18-19H,6-8,11-12,15H2,1-5H3/t18-/m0/s1.
What are the key properties of methyl 4-[(2S)-2-[(2-chlorobenzoyl)-(cyclohexylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
methyl 4-[(2S)-2-[(2-chlorobenzoyl)-(cyclohexylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate has a molecular weight of 473.01 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-2-[(2-chlorobenzoyl)-(cyclohexylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate is sourced from PubChem (CID 93144590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).