[(2R,3S)-1-ethoxy-5-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-1,5-dioxo-3-phenylpentan-2-yl]azanium chloride

C29H40ClNO4 — CID 10505607

IUPAC[(2R,3S)-1-ethoxy-5-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-1,5-dioxo-3-phenylpentan-2-yl]azanium chloride
SMILESCCOC(=O)[C@H]([NH3+])[C@@H](CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C29H39NO4.ClH/c1-5-33-28(32)27(30)23(21-12-8-6-9-13-21)19-26(31)34-25-18-20(2)16-17-24(25)29(3,4)22-14-10-7-11-15-22;/h6-15,20,23-25,27H,5,16-19,30H2,1-4H3;1H/t20-,23+,24-,25-,27-;/m1./s1
InChIKeyBLIRVRCMGARTBZ-BQBQWKHCSA-N
MW502.10 g/mol
LogP1.66
Rot. Bonds9

About [(2R,3S)-1-ethoxy-5-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-1,5-dioxo-3-phenylpentan-2-yl]azanium chloride

[(2R,3S)-1-ethoxy-5-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-1,5-dioxo-3-phenylpentan-2-yl]azanium chloride (PubChem CID 10505607) has the molecular formula C29H40ClNO4 and a molecular weight of 502.10 g/mol. Its IUPAC name is [(2R,3S)-1-ethoxy-5-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-1,5-dioxo-3-phenylpentan-2-yl]azanium chloride.

Molecular Properties

Compound Name[(2R,3S)-1-ethoxy-5-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-1,5-dioxo-3-phenylpentan-2-yl]azanium chloride
PubChem CID10505607
Molecular FormulaC29H40ClNO4
Molecular Weight502.10 g/mol
Exact Mass501.26
IUPAC Name[(2R,3S)-1-ethoxy-5-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-1,5-dioxo-3-phenylpentan-2-yl]azanium chloride
SMILESCCOC(=O)[C@H]([NH3+])[C@@H](CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C29H39NO4.ClH/c1-5-33-28(32)27(30)23(21-12-8-6-9-13-21)19-26(31)34-25-18-20(2)16-17-24(25)29(3,4)22-14-10-7-11-15-22;/h6-15,20,23-25,27H,5,16-19,30H2,1-4H3;1H/t20-,23+,24-,25-,27-;/m1./s1
InChIKeyBLIRVRCMGARTBZ-BQBQWKHCSA-N
XLogP1.66
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.10
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R,3S)-1-ethoxy-5-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-1,5-dioxo-3-phenylpentan-2-yl]azanium chloride with MolForge

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Related Compounds

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3R)-3-phenylbutanoate
CID 134901938
[(1S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate
CID 57243297
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-bromoacetate
CID 11121741
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-hydroxy-4-phenylpent-4-enoate
CID 102275115
4-O-ethyl 1-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-[bis(methylsulfanyl)methylideneamino]butanedioate
CID 10576673
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-[(2-methylpropan-2-yl)oxy]-2-phenylacetate
CID 11069876
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxobutanoate
CID 11088396
[(5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dimethylpropanoate
CID 173009492
[(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-dimethoxyphosphorylacetate
CID 135049705
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxopropanoate
CID 13141742
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-methyl-2-phenylpropanoate
CID 10385014
[(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-oxoacetate
CID 101408696

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-1-ethoxy-5-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-1,5-dioxo-3-phenylpentan-2-yl]azanium chloride?
The IUPAC name of [(2R,3S)-1-ethoxy-5-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-1,5-dioxo-3-phenylpentan-2-yl]azanium chloride (CID 10505607) is [(2R,3S)-1-ethoxy-5-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-1,5-dioxo-3-phenylpentan-2-yl]azanium chloride.
What is the SMILES notation for [(2R,3S)-1-ethoxy-5-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-1,5-dioxo-3-phenylpentan-2-yl]azanium chloride?
The canonical SMILES for [(2R,3S)-1-ethoxy-5-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-1,5-dioxo-3-phenylpentan-2-yl]azanium chloride is CCOC(=O)[C@H]([NH3+])[C@@H](CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1)c1ccccc1.[Cl-].
What is the InChIKey of [(2R,3S)-1-ethoxy-5-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-1,5-dioxo-3-phenylpentan-2-yl]azanium chloride?
The InChIKey is BLIRVRCMGARTBZ-BQBQWKHCSA-N. The full InChI is InChI=1S/C29H39NO4.ClH/c1-5-33-28(32)27(30)23(21-12-8-6-9-13-21)19-26(31)34-25-18-20(2)16-17-24(25)29(3,4)22-14-10-7-11-15-22;/h6-15,20,23-25,27H,5,16-19,30H2,1-4H3;1H/t20-,23+,24-,25-,27-;/m1./s1.
What are the key properties of [(2R,3S)-1-ethoxy-5-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-1,5-dioxo-3-phenylpentan-2-yl]azanium chloride?
[(2R,3S)-1-ethoxy-5-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-1,5-dioxo-3-phenylpentan-2-yl]azanium chloride has a molecular weight of 502.10 g/mol, XLogP of 1.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-1-ethoxy-5-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-1,5-dioxo-3-phenylpentan-2-yl]azanium chloride is sourced from PubChem (CID 10505607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).