2-[3-[2-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetic acid

C27H42N2O5 — CID 123368832

IUPAC2-[3-[2-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetic acid
SMILESCCOC(=O)NCC1(CC(=O)O)CCCC(c2ccccc2[C@]2(O)CCCC[C@H]2CN(C)C)C1
InChIInChI=1S/C27H42N2O5/c1-4-34-25(32)28-19-26(17-24(30)31)14-9-10-20(16-26)22-12-5-6-13-23(22)27(33)15-8-7-11-21(27)18-29(2)3/h5-6,12-13,20-21,33H,4,7-11,14-19H2,1-3H3,(H,28,32)(H,30,31)/t20?,21-,26?,27-/m0/s1
InChIKeySWTFAZBRFNJLIT-SUBRAJJCSA-N
MW474.64 g/mol
LogP4.49
Rot. Bonds9

About 2-[3-[2-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetic acid

2-[3-[2-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetic acid (PubChem CID 123368832) has the molecular formula C27H42N2O5 and a molecular weight of 474.64 g/mol. Its IUPAC name is 2-[3-[2-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetic acid
PubChem CID123368832
Molecular FormulaC27H42N2O5
Molecular Weight474.64 g/mol
Exact Mass474.31
IUPAC Name2-[3-[2-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetic acid
SMILESCCOC(=O)NCC1(CC(=O)O)CCCC(c2ccccc2[C@]2(O)CCCC[C@H]2CN(C)C)C1
InChIInChI=1S/C27H42N2O5/c1-4-34-25(32)28-19-26(17-24(30)31)14-9-10-20(16-26)22-12-5-6-13-23(22)27(33)15-8-7-11-21(27)18-29(2)3/h5-6,12-13,20-21,33H,4,7-11,14-19H2,1-3H3,(H,28,32)(H,30,31)/t20?,21-,26?,27-/m0/s1
InChIKeySWTFAZBRFNJLIT-SUBRAJJCSA-N
XLogP4.49
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.64
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[3-[2-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

[4-[1-[4-(dimethylamino)butanoyl]piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl] N-methylcarbamate
CID 91300201
1-Cyclohexyl-2-[2-(phenylmethoxycarbonylamino)ethyl]cyclohexane-1-carboxylic acid
CID 53752357
benzyl (2R)-2-[(1S,2S)-2-[(3R)-3-[(1S,2S)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]-2-oxopentyl]cyclohexyl]butanoate
CID 58271694
benzyl (2R)-2-[(1S,2S)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]butanoate
CID 58271725
tert-butyl 3-[(1S,3R)-5-(phenylmethoxycarbonylaminomethyl)-2-adamantyl]propanoate
CID 58324803
2-[3-[(2R,3S)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl]-2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetic acid
CID 67146399
2-[3-[2-[(Dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-(phenylmethoxycarbonylaminomethyl)cyclohexyl]acetic acid
CID 67146433
2-[3-[2-[(Dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetic acid
CID 67146466
2-[3-[2-[(Dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[(propan-2-yloxycarbonylamino)methyl]cyclohexyl]acetic acid
CID 67146880
2-[3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetic acid
CID 67146943
2-[3-[(1R,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetic acid
CID 67146947
2-[3-[2-[(Dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[(methoxycarbonylamino)methyl]cyclohexyl]acetic acid
CID 67147216

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[3-[2-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetic acid (CID 123368832) is 2-[3-[2-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[3-[2-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetic acid is CCOC(=O)NCC1(CC(=O)O)CCCC(c2ccccc2[C@]2(O)CCCC[C@H]2CN(C)C)C1.
What is the InChIKey of 2-[3-[2-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetic acid?
The InChIKey is SWTFAZBRFNJLIT-SUBRAJJCSA-N. The full InChI is InChI=1S/C27H42N2O5/c1-4-34-25(32)28-19-26(17-24(30)31)14-9-10-20(16-26)22-12-5-6-13-23(22)27(33)15-8-7-11-21(27)18-29(2)3/h5-6,12-13,20-21,33H,4,7-11,14-19H2,1-3H3,(H,28,32)(H,30,31)/t20?,21-,26?,27-/m0/s1.
What are the key properties of 2-[3-[2-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetic acid?
2-[3-[2-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetic acid has a molecular weight of 474.64 g/mol, XLogP of 4.49, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 123368832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).