1-[4-[3,6-diamino-4,5-dihydroxy-3,6-bis(hydroxymethyl)-8-(4-octylphenyl)octyl]phenyl]-5-phenylpentan-1-one

C41H60N2O5 — CID 57436145

IUPAC1-[4-[3,6-diamino-4,5-dihydroxy-3,6-bis(hydroxymethyl)-8-(4-octylphenyl)octyl]phenyl]-5-phenylpentan-1-one
SMILESCCCCCCCCc1ccc(CCC(N)(CO)C(O)C(O)C(N)(CO)CCc2ccc(C(=O)CCCCc3ccccc3)cc2)cc1
InChIInChI=1S/C41H60N2O5/c1-2-3-4-5-6-8-15-33-18-20-34(21-19-33)26-28-40(42,30-44)38(47)39(48)41(43,31-45)29-27-35-22-24-36(25-23-35)37(46)17-12-11-16-32-13-9-7-10-14-32/h7,9-10,13-14,18-25,38-39,44-45,47-48H,2-6,8,11-12,15-17,26-31,42-43H2,1H3
InChIKeyGJHRBAFXJJQYOW-UHFFFAOYSA-N
MW660.94 g/mol
LogP5.85
Rot. Bonds24

About 1-[4-[3,6-diamino-4,5-dihydroxy-3,6-bis(hydroxymethyl)-8-(4-octylphenyl)octyl]phenyl]-5-phenylpentan-1-one

1-[4-[3,6-diamino-4,5-dihydroxy-3,6-bis(hydroxymethyl)-8-(4-octylphenyl)octyl]phenyl]-5-phenylpentan-1-one (PubChem CID 57436145) has the molecular formula C41H60N2O5 and a molecular weight of 660.94 g/mol. Its IUPAC name is 1-[4-[3,6-diamino-4,5-dihydroxy-3,6-bis(hydroxymethyl)-8-(4-octylphenyl)octyl]phenyl]-5-phenylpentan-1-one.

Molecular Properties

Compound Name1-[4-[3,6-diamino-4,5-dihydroxy-3,6-bis(hydroxymethyl)-8-(4-octylphenyl)octyl]phenyl]-5-phenylpentan-1-one
PubChem CID57436145
Molecular FormulaC41H60N2O5
Molecular Weight660.94 g/mol
Exact Mass660.45
IUPAC Name1-[4-[3,6-diamino-4,5-dihydroxy-3,6-bis(hydroxymethyl)-8-(4-octylphenyl)octyl]phenyl]-5-phenylpentan-1-one
SMILESCCCCCCCCc1ccc(CCC(N)(CO)C(O)C(O)C(N)(CO)CCc2ccc(C(=O)CCCCc3ccccc3)cc2)cc1
InChIInChI=1S/C41H60N2O5/c1-2-3-4-5-6-8-15-33-18-20-34(21-19-33)26-28-40(42,30-44)38(47)39(48)41(43,31-45)29-27-35-22-24-36(25-23-35)37(46)17-12-11-16-32-13-9-7-10-14-32/h7,9-10,13-14,18-25,38-39,44-45,47-48H,2-6,8,11-12,15-17,26-31,42-43H2,1H3
InChIKeyGJHRBAFXJJQYOW-UHFFFAOYSA-N
XLogP5.85
TPSA150.03 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500660.94
LogP ≤ 55.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[4-[3,6-diamino-4,5-dihydroxy-3,6-bis(hydroxymethyl)-8-(4-octylphenyl)octyl]phenyl]-5-phenylpentan-1-one 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-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;1-[4-(3-amino-4-hydroxy-3-methylbutyl)phenyl]octan-1-one;2-amino-2-methyl-4-[4-(4-phenylbutoxy)phenyl]butan-1-ol;hydrochloride
CID 160514502
acetic acid;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
CID 46207226
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;2-hydroxybutanedioic acid
CID 71498757
1-(4-propylphenyl)decan-1-one
CID 65449493
4-(4-heptylphenyl)-4-oxobutanoic acid
CID 2801472
7-(4-butylphenyl)-7-oxoheptanoic acid
CID 24727167
2-amino-2-[2-(4-decylphenyl)ethyl]propane-1,3-diol
CID 10595435
1-phenylheptadecan-1-one
CID 577626
2-amino-2-[2-(4-heptylphenyl)ethyl]propane-1,3-diol;hydrochloride
CID 45261202
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;hydrate
CID 46203920
2-amino-1-chloro-2-[4-(4-octylphenyl)butyl]propane-1,3-diol
CID 142628691
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,6-diamino-4,5-dihydroxy-3,6-bis(hydroxymethyl)-8-(4-octylphenyl)octyl]phenyl]-5-phenylpentan-1-one?
The IUPAC name of 1-[4-[3,6-diamino-4,5-dihydroxy-3,6-bis(hydroxymethyl)-8-(4-octylphenyl)octyl]phenyl]-5-phenylpentan-1-one (CID 57436145) is 1-[4-[3,6-diamino-4,5-dihydroxy-3,6-bis(hydroxymethyl)-8-(4-octylphenyl)octyl]phenyl]-5-phenylpentan-1-one.
What is the SMILES notation for 1-[4-[3,6-diamino-4,5-dihydroxy-3,6-bis(hydroxymethyl)-8-(4-octylphenyl)octyl]phenyl]-5-phenylpentan-1-one?
The canonical SMILES for 1-[4-[3,6-diamino-4,5-dihydroxy-3,6-bis(hydroxymethyl)-8-(4-octylphenyl)octyl]phenyl]-5-phenylpentan-1-one is CCCCCCCCc1ccc(CCC(N)(CO)C(O)C(O)C(N)(CO)CCc2ccc(C(=O)CCCCc3ccccc3)cc2)cc1.
What is the InChIKey of 1-[4-[3,6-diamino-4,5-dihydroxy-3,6-bis(hydroxymethyl)-8-(4-octylphenyl)octyl]phenyl]-5-phenylpentan-1-one?
The InChIKey is GJHRBAFXJJQYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H60N2O5/c1-2-3-4-5-6-8-15-33-18-20-34(21-19-33)26-28-40(42,30-44)38(47)39(48)41(43,31-45)29-27-35-22-24-36(25-23-35)37(46)17-12-11-16-32-13-9-7-10-14-32/h7,9-10,13-14,18-25,38-39,44-45,47-48H,2-6,8,11-12,15-17,26-31,42-43H2,1H3.
What are the key properties of 1-[4-[3,6-diamino-4,5-dihydroxy-3,6-bis(hydroxymethyl)-8-(4-octylphenyl)octyl]phenyl]-5-phenylpentan-1-one?
1-[4-[3,6-diamino-4,5-dihydroxy-3,6-bis(hydroxymethyl)-8-(4-octylphenyl)octyl]phenyl]-5-phenylpentan-1-one has a molecular weight of 660.94 g/mol, XLogP of 5.85, 24 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,6-diamino-4,5-dihydroxy-3,6-bis(hydroxymethyl)-8-(4-octylphenyl)octyl]phenyl]-5-phenylpentan-1-one is sourced from PubChem (CID 57436145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).