4-[[(2S)-3-methyl-1-[3-(3-methylbutanoyloxy)-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

C35H51NO7 — CID 137446464

IUPAC4-[[(2S)-3-methyl-1-[3-(3-methylbutanoyloxy)-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESC=C(C)C1CCC(C)=CC1c1c(OC(=O)CC(C)C)cc(CCCCC)cc1OC(=O)[C@@H](NC(=O)CCC(=O)O)C(C)C
InChIInChI=1S/C35H51NO7/c1-9-10-11-12-25-19-28(42-32(40)17-21(2)3)33(27-18-24(8)13-14-26(27)22(4)5)29(20-25)43-35(41)34(23(6)7)36-30(37)15-16-31(38)39/h18-21,23,26-27,34H,4,9-17H2,1-3,5-8H3,(H,36,37)(H,38,39)/t26?,27?,34-/m0/s1
InChIKeySNEPORCGXZWXKP-ZKMANVEGSA-N
MW597.79 g/mol
LogP7.30
Rot. Bonds16

About 4-[[(2S)-3-methyl-1-[3-(3-methylbutanoyloxy)-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

4-[[(2S)-3-methyl-1-[3-(3-methylbutanoyloxy)-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 137446464) has the molecular formula C35H51NO7 and a molecular weight of 597.79 g/mol. Its IUPAC name is 4-[[(2S)-3-methyl-1-[3-(3-methylbutanoyloxy)-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2S)-3-methyl-1-[3-(3-methylbutanoyloxy)-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
PubChem CID137446464
Molecular FormulaC35H51NO7
Molecular Weight597.79 g/mol
Exact Mass597.37
IUPAC Name4-[[(2S)-3-methyl-1-[3-(3-methylbutanoyloxy)-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESC=C(C)C1CCC(C)=CC1c1c(OC(=O)CC(C)C)cc(CCCCC)cc1OC(=O)[C@@H](NC(=O)CCC(=O)O)C(C)C
InChIInChI=1S/C35H51NO7/c1-9-10-11-12-25-19-28(42-32(40)17-21(2)3)33(27-18-24(8)13-14-26(27)22(4)5)29(20-25)43-35(41)34(23(6)7)36-30(37)15-16-31(38)39/h18-21,23,26-27,34H,4,9-17H2,1-3,5-8H3,(H,36,37)(H,38,39)/t26?,27?,34-/m0/s1
InChIKeySNEPORCGXZWXKP-ZKMANVEGSA-N
XLogP7.30
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.79
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-4-oxobutanoic acid
CID 165154282
[3-methoxycarbonyloxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] methyl carbonate
CID 74398908
[3-(2-hydroxyacetyl)oxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-hydroxyacetate
CID 25177323
[3-acetyloxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] acetate
CID 15139512
[3-[3-(dimethylamino)propanoyloxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(dimethylamino)propanoate
CID 25177095
trimethyl-[2-[2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentyl-3-[2-(trimethylazaniumyl)acetyl]oxyphenoxy]-2-oxoethyl]azanium
CID 76691111
[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 2-hydroxypropanoate
CID 75603237
[3-carbamoyloxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] acetate
CID 89204178
[3-[3-(1-methylaziridin-2-yl)propanoyloxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(1-methylaziridin-2-yl)propanoate
CID 155748620
ethyl 4-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonylamino]butanoate
CID 177107781
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] pentyl carbonate
CID 167605581
[3-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]oxy-2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-[tert-butyl(dimethyl)silyl]oxyacetate
CID 177084712

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-3-methyl-1-[3-(3-methylbutanoyloxy)-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2S)-3-methyl-1-[3-(3-methylbutanoyloxy)-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 137446464) is 4-[[(2S)-3-methyl-1-[3-(3-methylbutanoyloxy)-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2S)-3-methyl-1-[3-(3-methylbutanoyloxy)-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2S)-3-methyl-1-[3-(3-methylbutanoyloxy)-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is C=C(C)C1CCC(C)=CC1c1c(OC(=O)CC(C)C)cc(CCCCC)cc1OC(=O)[C@@H](NC(=O)CCC(=O)O)C(C)C.
What is the InChIKey of 4-[[(2S)-3-methyl-1-[3-(3-methylbutanoyloxy)-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is SNEPORCGXZWXKP-ZKMANVEGSA-N. The full InChI is InChI=1S/C35H51NO7/c1-9-10-11-12-25-19-28(42-32(40)17-21(2)3)33(27-18-24(8)13-14-26(27)22(4)5)29(20-25)43-35(41)34(23(6)7)36-30(37)15-16-31(38)39/h18-21,23,26-27,34H,4,9-17H2,1-3,5-8H3,(H,36,37)(H,38,39)/t26?,27?,34-/m0/s1.
What are the key properties of 4-[[(2S)-3-methyl-1-[3-(3-methylbutanoyloxy)-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
4-[[(2S)-3-methyl-1-[3-(3-methylbutanoyloxy)-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-1-oxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 597.79 g/mol, XLogP of 7.30, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-3-methyl-1-[3-(3-methylbutanoyloxy)-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 137446464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).