2-[(1R,3S,4R)-4-[bis(2-cyclohexylethyl)amino]-3-cyclopentylcyclohexyl]acetic acid;hydrochloride

C29H52ClNO2 — CID 158775244

IUPAC2-[(1R,3S,4R)-4-[bis(2-cyclohexylethyl)amino]-3-cyclopentylcyclohexyl]acetic acid;hydrochloride
SMILESCl.O=C(O)C[C@@H]1CC[C@@H](N(CCC2CCCCC2)CCC2CCCCC2)[C@H](C2CCCC2)C1
InChIInChI=1S/C29H51NO2.ClH/c31-29(32)22-25-15-16-28(27(21-25)26-13-7-8-14-26)30(19-17-23-9-3-1-4-10-23)20-18-24-11-5-2-6-12-24;/h23-28H,1-22H2,(H,31,32);1H/t25-,27+,28-;/m1./s1
InChIKeyBSNLMLLKFKKAGW-YRILHICJSA-N
MW482.19 g/mol
LogP8.10
Rot. Bonds10

About 2-[(1R,3S,4R)-4-[bis(2-cyclohexylethyl)amino]-3-cyclopentylcyclohexyl]acetic acid;hydrochloride

2-[(1R,3S,4R)-4-[bis(2-cyclohexylethyl)amino]-3-cyclopentylcyclohexyl]acetic acid;hydrochloride (PubChem CID 158775244) has the molecular formula C29H52ClNO2 and a molecular weight of 482.19 g/mol. Its IUPAC name is 2-[(1R,3S,4R)-4-[bis(2-cyclohexylethyl)amino]-3-cyclopentylcyclohexyl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[(1R,3S,4R)-4-[bis(2-cyclohexylethyl)amino]-3-cyclopentylcyclohexyl]acetic acid;hydrochloride
PubChem CID158775244
Molecular FormulaC29H52ClNO2
Molecular Weight482.19 g/mol
Exact Mass481.37
IUPAC Name2-[(1R,3S,4R)-4-[bis(2-cyclohexylethyl)amino]-3-cyclopentylcyclohexyl]acetic acid;hydrochloride
SMILESCl.O=C(O)C[C@@H]1CC[C@@H](N(CCC2CCCCC2)CCC2CCCCC2)[C@H](C2CCCC2)C1
InChIInChI=1S/C29H51NO2.ClH/c31-29(32)22-25-15-16-28(27(21-25)26-13-7-8-14-26)30(19-17-23-9-3-1-4-10-23)20-18-24-11-5-2-6-12-24;/h23-28H,1-22H2,(H,31,32);1H/t25-,27+,28-;/m1./s1
InChIKeyBSNLMLLKFKKAGW-YRILHICJSA-N
XLogP8.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.19
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(1R,3S,4R)-4-[bis(2-cyclohexylethyl)amino]-3-cyclopentylcyclohexyl]acetic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[2-cyclohexylethyl(cyclohexylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
CID 77386396
2-[(1R,3S,4R)-4-[2-cyclohexylethyl(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
CID 53346408
2-[(1R,3S,4R)-4-[2-cyclohexylethyl(cyclopentylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid
CID 53344778
potassium;2-cyclohexylacetic acid;hydride
CID 174261063
azane;2-cyclohexylacetic acid;iron
CID 67746719
2-[(1R,3R)-3-tert-butylcyclohexyl]acetic acid
CID 57180038
2-cyclohexylacetic acid;ethane;methanamine
CID 176577797
2-cyclohexylacetic acid;sulfuric acid
CID 174433718
2-[(1S,3R)-3-fluorocyclopentyl]acetic acid
CID 105428900
2-[(1R,3R)-3-aminocyclopentyl]acetic acid;hydrochloride
CID 170154863
2-[(1R,3R)-3-fluorocyclopentyl]acetic acid
CID 135389382
2-[3-(cyclooctylmethoxy)cyclodecyl]acetic acid
CID 134457154

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S,4R)-4-[bis(2-cyclohexylethyl)amino]-3-cyclopentylcyclohexyl]acetic acid;hydrochloride?
The IUPAC name of 2-[(1R,3S,4R)-4-[bis(2-cyclohexylethyl)amino]-3-cyclopentylcyclohexyl]acetic acid;hydrochloride (CID 158775244) is 2-[(1R,3S,4R)-4-[bis(2-cyclohexylethyl)amino]-3-cyclopentylcyclohexyl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[(1R,3S,4R)-4-[bis(2-cyclohexylethyl)amino]-3-cyclopentylcyclohexyl]acetic acid;hydrochloride?
The canonical SMILES for 2-[(1R,3S,4R)-4-[bis(2-cyclohexylethyl)amino]-3-cyclopentylcyclohexyl]acetic acid;hydrochloride is Cl.O=C(O)C[C@@H]1CC[C@@H](N(CCC2CCCCC2)CCC2CCCCC2)[C@H](C2CCCC2)C1.
What is the InChIKey of 2-[(1R,3S,4R)-4-[bis(2-cyclohexylethyl)amino]-3-cyclopentylcyclohexyl]acetic acid;hydrochloride?
The InChIKey is BSNLMLLKFKKAGW-YRILHICJSA-N. The full InChI is InChI=1S/C29H51NO2.ClH/c31-29(32)22-25-15-16-28(27(21-25)26-13-7-8-14-26)30(19-17-23-9-3-1-4-10-23)20-18-24-11-5-2-6-12-24;/h23-28H,1-22H2,(H,31,32);1H/t25-,27+,28-;/m1./s1.
What are the key properties of 2-[(1R,3S,4R)-4-[bis(2-cyclohexylethyl)amino]-3-cyclopentylcyclohexyl]acetic acid;hydrochloride?
2-[(1R,3S,4R)-4-[bis(2-cyclohexylethyl)amino]-3-cyclopentylcyclohexyl]acetic acid;hydrochloride has a molecular weight of 482.19 g/mol, XLogP of 8.10, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S,4R)-4-[bis(2-cyclohexylethyl)amino]-3-cyclopentylcyclohexyl]acetic acid;hydrochloride is sourced from PubChem (CID 158775244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).