methyl 4-[(2S)-2-[(4-chlorobenzoyl)-cyclohexylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C24H29ClN2O4 — CID 93141992

IUPACmethyl 4-[(2S)-2-[(4-chlorobenzoyl)-cyclohexylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C)c(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)cc2)C2CCCCC2)c1C
InChIInChI=1S/C24H29ClN2O4/c1-14-20(15(2)26-21(14)24(30)31-4)22(28)16(3)27(19-8-6-5-7-9-19)23(29)17-10-12-18(25)13-11-17/h10-13,16,19,26H,5-9H2,1-4H3/t16-/m0/s1
InChIKeyOUHWFJGVMSXICB-INIZCTEOSA-N
MW444.96 g/mol
LogP5.12
Rot. Bonds6

About methyl 4-[(2S)-2-[(4-chlorobenzoyl)-cyclohexylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

methyl 4-[(2S)-2-[(4-chlorobenzoyl)-cyclohexylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 93141992) has the molecular formula C24H29ClN2O4 and a molecular weight of 444.96 g/mol. Its IUPAC name is methyl 4-[(2S)-2-[(4-chlorobenzoyl)-cyclohexylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2S)-2-[(4-chlorobenzoyl)-cyclohexylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID93141992
Molecular FormulaC24H29ClN2O4
Molecular Weight444.96 g/mol
Exact Mass444.18
IUPAC Namemethyl 4-[(2S)-2-[(4-chlorobenzoyl)-cyclohexylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C)c(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)cc2)C2CCCCC2)c1C
InChIInChI=1S/C24H29ClN2O4/c1-14-20(15(2)26-21(14)24(30)31-4)22(28)16(3)27(19-8-6-5-7-9-19)23(29)17-10-12-18(25)13-11-17/h10-13,16,19,26H,5-9H2,1-4H3/t16-/m0/s1
InChIKeyOUHWFJGVMSXICB-INIZCTEOSA-N
XLogP5.12
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.96
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(2S)-2-[(4-chlorobenzoyl)-cyclohexylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 4-[(2R)-2-[(4-chlorobenzoyl)-(cyclopropylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141712
methyl 4-[(2R)-2-[cyclobutanecarbonyl(cyclohexyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141973
methyl 4-[2-[(4-chlorobenzoyl)-(2-methoxyethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674362
methyl 4-[2-[(4-chlorobenzoyl)-prop-2-enylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674703
methyl 4-[(2R)-2-[cyclohexylmethyl-(4-fluorobenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141740
methyl 4-[2-[(4-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674641
methyl 4-[(2S)-2-[(4-chlorobenzoyl)-(3-ethoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141686
methyl 4-[2-[(4-chlorobenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42675024
ethyl 4-[2-[(4-chlorobenzoyl)-(2-methylpropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674404
ethyl 4-[2-[cyclopropyl-(3-methoxybenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42672510
ethyl 4-[(2R)-2-[cyclopropyl-(3-methoxybenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93140002
methyl 4-[(2R)-2-[cyclohexylmethyl(2-methylpropanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141742

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-2-[(4-chlorobenzoyl)-cyclohexylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[(2S)-2-[(4-chlorobenzoyl)-cyclohexylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 93141992) is methyl 4-[(2S)-2-[(4-chlorobenzoyl)-cyclohexylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[(2S)-2-[(4-chlorobenzoyl)-cyclohexylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[(2S)-2-[(4-chlorobenzoyl)-cyclohexylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]c(C)c(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)cc2)C2CCCCC2)c1C.
What is the InChIKey of methyl 4-[(2S)-2-[(4-chlorobenzoyl)-cyclohexylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is OUHWFJGVMSXICB-INIZCTEOSA-N. The full InChI is InChI=1S/C24H29ClN2O4/c1-14-20(15(2)26-21(14)24(30)31-4)22(28)16(3)27(19-8-6-5-7-9-19)23(29)17-10-12-18(25)13-11-17/h10-13,16,19,26H,5-9H2,1-4H3/t16-/m0/s1.
What are the key properties of methyl 4-[(2S)-2-[(4-chlorobenzoyl)-cyclohexylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
methyl 4-[(2S)-2-[(4-chlorobenzoyl)-cyclohexylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 444.96 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-2-[(4-chlorobenzoyl)-cyclohexylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 93141992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).