4-(dodecylamino)-2-(1-dodecyl-2,5-dihydroxy-4-tridecan-3-ylpyrrol-3-yl)-3-methyl-4-oxobutanoic acid

C46H86N2O5 — CID 54007392

IUPAC4-(dodecylamino)-2-(1-dodecyl-2,5-dihydroxy-4-tridecan-3-ylpyrrol-3-yl)-3-methyl-4-oxobutanoic acid
SMILESCCCCCCCCCCCCNC(=O)C(C)C(C(=O)O)c1c(C(CC)CCCCCCCCCC)c(O)n(CCCCCCCCCCCC)c1O
InChIInChI=1S/C46H86N2O5/c1-6-10-13-16-19-22-24-27-30-33-36-47-43(49)38(5)40(46(52)53)42-41(39(9-4)35-32-29-26-21-18-15-12-8-3)44(50)48(45(42)51)37-34-31-28-25-23-20-17-14-11-7-2/h38-40,50-51H,6-37H2,1-5H3,(H,47,49)(H,52,53)
InChIKeyKPVUNZHEZFVOGK-UHFFFAOYSA-N
MW747.20 g/mol
LogP13.69
Rot. Bonds37

About 4-(dodecylamino)-2-(1-dodecyl-2,5-dihydroxy-4-tridecan-3-ylpyrrol-3-yl)-3-methyl-4-oxobutanoic acid

4-(dodecylamino)-2-(1-dodecyl-2,5-dihydroxy-4-tridecan-3-ylpyrrol-3-yl)-3-methyl-4-oxobutanoic acid (PubChem CID 54007392) has the molecular formula C46H86N2O5 and a molecular weight of 747.20 g/mol. Its IUPAC name is 4-(dodecylamino)-2-(1-dodecyl-2,5-dihydroxy-4-tridecan-3-ylpyrrol-3-yl)-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(dodecylamino)-2-(1-dodecyl-2,5-dihydroxy-4-tridecan-3-ylpyrrol-3-yl)-3-methyl-4-oxobutanoic acid
PubChem CID54007392
Molecular FormulaC46H86N2O5
Molecular Weight747.20 g/mol
Exact Mass746.65
IUPAC Name4-(dodecylamino)-2-(1-dodecyl-2,5-dihydroxy-4-tridecan-3-ylpyrrol-3-yl)-3-methyl-4-oxobutanoic acid
SMILESCCCCCCCCCCCCNC(=O)C(C)C(C(=O)O)c1c(C(CC)CCCCCCCCCC)c(O)n(CCCCCCCCCCCC)c1O
InChIInChI=1S/C46H86N2O5/c1-6-10-13-16-19-22-24-27-30-33-36-47-43(49)38(5)40(46(52)53)42-41(39(9-4)35-32-29-26-21-18-15-12-8-3)44(50)48(45(42)51)37-34-31-28-25-23-20-17-14-11-7-2/h38-40,50-51H,6-37H2,1-5H3,(H,47,49)(H,52,53)
InChIKeyKPVUNZHEZFVOGK-UHFFFAOYSA-N
XLogP13.69
TPSA111.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.20
LogP ≤ 513.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1-Decoxypropyl)-1-dodecyl-2,5-dihydroxypyrrol-3-yl]-4-(dodecylamino)-3-methyl-4-oxobutanoic acid
CID 53666663
5-[acetyl(methyl)amino]-2-[(1-ethyl-2,5-dihydroxy-4-methylpyrrol-3-yl)methyl]-N,N-dimethylheptanamide
CID 53900236
4-(Dodecylamino)-2-[[1-dodecyl-4-(2-ethyldodecyl)-2,5-dihydroxypyrrol-3-yl]methyl]-3-methyl-4-oxobutanoic acid
CID 54154618
1,3-dihydroxy-N,2-dimethyl-4,5,6,7-tetrahydroisoindole-5-carboxamide
CID 91342193

Frequently Asked Questions

What is the IUPAC name of 4-(dodecylamino)-2-(1-dodecyl-2,5-dihydroxy-4-tridecan-3-ylpyrrol-3-yl)-3-methyl-4-oxobutanoic acid?
The IUPAC name of 4-(dodecylamino)-2-(1-dodecyl-2,5-dihydroxy-4-tridecan-3-ylpyrrol-3-yl)-3-methyl-4-oxobutanoic acid (CID 54007392) is 4-(dodecylamino)-2-(1-dodecyl-2,5-dihydroxy-4-tridecan-3-ylpyrrol-3-yl)-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(dodecylamino)-2-(1-dodecyl-2,5-dihydroxy-4-tridecan-3-ylpyrrol-3-yl)-3-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-(dodecylamino)-2-(1-dodecyl-2,5-dihydroxy-4-tridecan-3-ylpyrrol-3-yl)-3-methyl-4-oxobutanoic acid is CCCCCCCCCCCCNC(=O)C(C)C(C(=O)O)c1c(C(CC)CCCCCCCCCC)c(O)n(CCCCCCCCCCCC)c1O.
What is the InChIKey of 4-(dodecylamino)-2-(1-dodecyl-2,5-dihydroxy-4-tridecan-3-ylpyrrol-3-yl)-3-methyl-4-oxobutanoic acid?
The InChIKey is KPVUNZHEZFVOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H86N2O5/c1-6-10-13-16-19-22-24-27-30-33-36-47-43(49)38(5)40(46(52)53)42-41(39(9-4)35-32-29-26-21-18-15-12-8-3)44(50)48(45(42)51)37-34-31-28-25-23-20-17-14-11-7-2/h38-40,50-51H,6-37H2,1-5H3,(H,47,49)(H,52,53).
What are the key properties of 4-(dodecylamino)-2-(1-dodecyl-2,5-dihydroxy-4-tridecan-3-ylpyrrol-3-yl)-3-methyl-4-oxobutanoic acid?
4-(dodecylamino)-2-(1-dodecyl-2,5-dihydroxy-4-tridecan-3-ylpyrrol-3-yl)-3-methyl-4-oxobutanoic acid has a molecular weight of 747.20 g/mol, XLogP of 13.69, 37 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dodecylamino)-2-(1-dodecyl-2,5-dihydroxy-4-tridecan-3-ylpyrrol-3-yl)-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 54007392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).