4-[[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid

C24H34N2O2 — CID 92668559

IUPAC4-[[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid
SMILESCc1ccc(Cn2c(C)c(CN[C@@H]3CCC[C@H](C)[C@H]3C)c(C(=O)O)c2C)cc1
InChIInChI=1S/C24H34N2O2/c1-15-9-11-20(12-10-15)14-26-18(4)21(23(19(26)5)24(27)28)13-25-22-8-6-7-16(2)17(22)3/h9-12,16-17,22,25H,6-8,13-14H2,1-5H3,(H,27,28)/t16-,17+,22+/m0/s1
InChIKeyGQLWSMQUYLDDAL-GSHUGGBRSA-N
MW382.55 g/mol
LogP5.07
Rot. Bonds6

About 4-[[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid

4-[[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid (PubChem CID 92668559) has the molecular formula C24H34N2O2 and a molecular weight of 382.55 g/mol. Its IUPAC name is 4-[[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid
PubChem CID92668559
Molecular FormulaC24H34N2O2
Molecular Weight382.55 g/mol
Exact Mass382.26
IUPAC Name4-[[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid
SMILESCc1ccc(Cn2c(C)c(CN[C@@H]3CCC[C@H](C)[C@H]3C)c(C(=O)O)c2C)cc1
InChIInChI=1S/C24H34N2O2/c1-15-9-11-20(12-10-15)14-26-18(4)21(23(19(26)5)24(27)28)13-25-22-8-6-7-16(2)17(22)3/h9-12,16-17,22,25H,6-8,13-14H2,1-5H3,(H,27,28)/t16-,17+,22+/m0/s1
InChIKeyGQLWSMQUYLDDAL-GSHUGGBRSA-N
XLogP5.07
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.55
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[[(2,3-dimethylcyclohexyl)amino]methyl]-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
CID 53207169
(1S,2S,3R)-2,3-dimethyl-N-[(4-methylphenyl)methyl]cyclohexan-1-amine
CID 11923056
1-benzyl-4-[(cyclooctylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957919
4-[(cyclopentylamino)methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957856
1-[(4-chlorophenyl)methyl]-3-[[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]methyl]indole-2-carboxylic acid
CID 98766532
2,5-dimethyl-1-[(3-methylphenyl)methyl]-4-[[(4-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20891381
2-[(2,3-dimethylcyclohexyl)amino]-N-[(4-methylphenyl)methyl]acetamide
CID 112770347
1-[(2,5-dimethylphenyl)methyl]-2,5-dimethyl-4-[[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]methyl]pyrrole-3-carboxylic acid
CID 20957730
2,5-dimethyl-1-[(4-methylphenyl)methyl]-4-[[[(2R)-4-phenylbutan-2-yl]amino]methyl]pyrrole-3-carboxylic acid
CID 92668563
4-[(cyclooctylamino)methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20891798
4-[[(3-chlorophenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20891378
N-(2,3-dimethylcyclohexyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 5092740

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 4-[[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid (CID 92668559) is 4-[[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-[[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 4-[[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid is Cc1ccc(Cn2c(C)c(CN[C@@H]3CCC[C@H](C)[C@H]3C)c(C(=O)O)c2C)cc1.
What is the InChIKey of 4-[[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid?
The InChIKey is GQLWSMQUYLDDAL-GSHUGGBRSA-N. The full InChI is InChI=1S/C24H34N2O2/c1-15-9-11-20(12-10-15)14-26-18(4)21(23(19(26)5)24(27)28)13-25-22-8-6-7-16(2)17(22)3/h9-12,16-17,22,25H,6-8,13-14H2,1-5H3,(H,27,28)/t16-,17+,22+/m0/s1.
What are the key properties of 4-[[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid?
4-[[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid has a molecular weight of 382.55 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 92668559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).