2-amino-N-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]sulfanyl-3-hydroxypropanamide

C24H38N2O4S — CID 156744340

IUPAC2-amino-N-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]sulfanyl-3-hydroxypropanamide
SMILESCCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1SNC(=O)C(N)CO
InChIInChI=1S/C24H38N2O4S/c1-5-6-7-11-18-14-21(28)19(13-12-17(4)10-8-9-16(2)3)22(29)23(18)31-26-24(30)20(25)15-27/h9,12,14,20,27-29H,5-8,10-11,13,15,25H2,1-4H3,(H,26,30)/b17-12+
InChIKeyIYLWOQNLMIKZPO-SFQUDFHCSA-N
MW450.65 g/mol
LogP4.51
Rot. Bonds13

About 2-amino-N-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]sulfanyl-3-hydroxypropanamide

2-amino-N-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]sulfanyl-3-hydroxypropanamide (PubChem CID 156744340) has the molecular formula C24H38N2O4S and a molecular weight of 450.65 g/mol. Its IUPAC name is 2-amino-N-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]sulfanyl-3-hydroxypropanamide.

Molecular Properties

Compound Name2-amino-N-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]sulfanyl-3-hydroxypropanamide
PubChem CID156744340
Molecular FormulaC24H38N2O4S
Molecular Weight450.65 g/mol
Exact Mass450.26
IUPAC Name2-amino-N-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]sulfanyl-3-hydroxypropanamide
SMILESCCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1SNC(=O)C(N)CO
InChIInChI=1S/C24H38N2O4S/c1-5-6-7-11-18-14-21(28)19(13-12-17(4)10-8-9-16(2)3)22(29)23(18)31-26-24(30)20(25)15-27/h9,12,14,20,27-29H,5-8,10-11,13,15,25H2,1-4H3,(H,26,30)/b17-12+
InChIKeyIYLWOQNLMIKZPO-SFQUDFHCSA-N
XLogP4.51
TPSA115.81 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.65
LogP ≤ 54.51
H-Bond Donors ≤ 55
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': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]sulfanylamino]-4-oxobutanoic acid
CID 156744317
calcium 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid
CID 71508899
6-decyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoic acid
CID 142464474
methyl N-[[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]methyl]-N-methylcarbamate
CID 175940315
methyl 6-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoate
CID 172871958
4-(2-azaspiro[3.3]heptan-2-ylsulfanyl)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylbenzene-1,3-diol
CID 156744330
N-[3-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-6-pentylphenyl]sulfonyl-3-oxobutanamide
CID 156744302
2,4-dihydroxy-6-pentylbenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid
CID 167708761
3-[(2E,6Z)-3,7-dimethylnona-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid
CID 167482975
4-[2-(dimethylamino)ethylsulfonyl]-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol
CID 156744356
2-(3,7-dimethylocta-2,6-dienyl)-5-pentyl-4-thiophen-2-ylbenzene-1,3-diol
CID 167430943
N-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]sulfonyloxetane-2-carboxamide
CID 168737582

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]sulfanyl-3-hydroxypropanamide?
The IUPAC name of 2-amino-N-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]sulfanyl-3-hydroxypropanamide (CID 156744340) is 2-amino-N-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]sulfanyl-3-hydroxypropanamide.
What is the SMILES notation for 2-amino-N-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]sulfanyl-3-hydroxypropanamide?
The canonical SMILES for 2-amino-N-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]sulfanyl-3-hydroxypropanamide is CCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1SNC(=O)C(N)CO.
What is the InChIKey of 2-amino-N-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]sulfanyl-3-hydroxypropanamide?
The InChIKey is IYLWOQNLMIKZPO-SFQUDFHCSA-N. The full InChI is InChI=1S/C24H38N2O4S/c1-5-6-7-11-18-14-21(28)19(13-12-17(4)10-8-9-16(2)3)22(29)23(18)31-26-24(30)20(25)15-27/h9,12,14,20,27-29H,5-8,10-11,13,15,25H2,1-4H3,(H,26,30)/b17-12+.
What are the key properties of 2-amino-N-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]sulfanyl-3-hydroxypropanamide?
2-amino-N-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]sulfanyl-3-hydroxypropanamide has a molecular weight of 450.65 g/mol, XLogP of 4.51, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]sulfanyl-3-hydroxypropanamide is sourced from PubChem (CID 156744340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).