6-(1-amino-15-methyl-1-oxohexadecan-3-yl)oxy-5-[(3-hydroxy-15-methylhexadecanoyl)amino]-6-oxohexanoic acid

C40H76N2O7 — CID 18687211

IUPAC6-(1-amino-15-methyl-1-oxohexadecan-3-yl)oxy-5-[(3-hydroxy-15-methylhexadecanoyl)amino]-6-oxohexanoic acid
SMILESCC(C)CCCCCCCCCCCC(O)CC(=O)NC(CCCC(=O)O)C(=O)OC(CCCCCCCCCCCC(C)C)CC(N)=O
InChIInChI=1S/C40H76N2O7/c1-32(2)24-19-15-11-7-5-9-13-17-21-26-34(43)30-38(45)42-36(28-23-29-39(46)47)40(48)49-35(31-37(41)44)27-22-18-14-10-6-8-12-16-20-25-33(3)4/h32-36,43H,5-31H2,1-4H3,(H2,41,44)(H,42,45)(H,46,47)
InChIKeyGBJZUVQTZBGBFB-UHFFFAOYSA-N
MW697.05 g/mol
LogP9.16
Rot. Bonds35

About 6-(1-amino-15-methyl-1-oxohexadecan-3-yl)oxy-5-[(3-hydroxy-15-methylhexadecanoyl)amino]-6-oxohexanoic acid

6-(1-amino-15-methyl-1-oxohexadecan-3-yl)oxy-5-[(3-hydroxy-15-methylhexadecanoyl)amino]-6-oxohexanoic acid (PubChem CID 18687211) has the molecular formula C40H76N2O7 and a molecular weight of 697.05 g/mol. Its IUPAC name is 6-(1-amino-15-methyl-1-oxohexadecan-3-yl)oxy-5-[(3-hydroxy-15-methylhexadecanoyl)amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(1-amino-15-methyl-1-oxohexadecan-3-yl)oxy-5-[(3-hydroxy-15-methylhexadecanoyl)amino]-6-oxohexanoic acid
PubChem CID18687211
Molecular FormulaC40H76N2O7
Molecular Weight697.05 g/mol
Exact Mass696.57
IUPAC Name6-(1-amino-15-methyl-1-oxohexadecan-3-yl)oxy-5-[(3-hydroxy-15-methylhexadecanoyl)amino]-6-oxohexanoic acid
SMILESCC(C)CCCCCCCCCCCC(O)CC(=O)NC(CCCC(=O)O)C(=O)OC(CCCCCCCCCCCC(C)C)CC(N)=O
InChIInChI=1S/C40H76N2O7/c1-32(2)24-19-15-11-7-5-9-13-17-21-26-34(43)30-38(45)42-36(28-23-29-39(46)47)40(48)49-35(31-37(41)44)27-22-18-14-10-6-8-12-16-20-25-33(3)4/h32-36,43H,5-31H2,1-4H3,(H2,41,44)(H,42,45)(H,46,47)
InChIKeyGBJZUVQTZBGBFB-UHFFFAOYSA-N
XLogP9.16
TPSA156.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.05
LogP ≤ 59.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-(1-amino-15-methyl-1-oxohexadecan-3-yl)oxy-5-[(3-hydroxy-15-methylhexadecanoyl)amino]-6-oxohexanoic acid with MolForge

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Related Compounds

(5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]hexanoic acid
CID 70297334
2-[[4-amino-2-(3-hydroxydodecanoylamino)-4-oxobutanoyl]amino]pentanediamide
CID 129008865
(2S)-5-amino-2-(3-hydroxynonanoylamino)-5-oxopentanoic acid
CID 90241245
(2S)-5-amino-2-(3-hydroxyundecanoylamino)-5-oxopentanoic acid
CID 90240727
(5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-(pyridine-3-carbonylamino)hexanoic acid
CID 57299750
(5S)-6-[(2S)-2-(2-amino-2-oxoethyl)pentadecoxy]-5-[[(3S)-3-(hydroxymethyl)hexadecanoyl]amino]-6-oxohexanoic acid
CID 57057186
icosan-9-ol;16-methylheptadecanoic acid
CID 159681900
(5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-5-[(5-methyl-2-pyridinyl)carbamoylamino]-6-oxohexanoic acid
CID 57245175
2-(3-hydroxyoctanoylamino)pentanedioic acid
CID 90258173
(2S)-2-[[(2S)-4-amino-2-[[(3R)-3-hydroxydodecanoyl]amino]-4-oxobutanoyl]amino]-N-[(2S)-1,1-diethoxy-4-methylpentan-2-yl]pentanediamide
CID 132604151
(5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]-6-oxohexanoic acid
CID 57155047
2-[[4-carboxy-2-[(3-hydroxy-11-methyltridecanoyl)amino]butanoyl]amino]-4-methylpentanoic acid
CID 162876267

Frequently Asked Questions

What is the IUPAC name of 6-(1-amino-15-methyl-1-oxohexadecan-3-yl)oxy-5-[(3-hydroxy-15-methylhexadecanoyl)amino]-6-oxohexanoic acid?
The IUPAC name of 6-(1-amino-15-methyl-1-oxohexadecan-3-yl)oxy-5-[(3-hydroxy-15-methylhexadecanoyl)amino]-6-oxohexanoic acid (CID 18687211) is 6-(1-amino-15-methyl-1-oxohexadecan-3-yl)oxy-5-[(3-hydroxy-15-methylhexadecanoyl)amino]-6-oxohexanoic acid.
What is the SMILES notation for 6-(1-amino-15-methyl-1-oxohexadecan-3-yl)oxy-5-[(3-hydroxy-15-methylhexadecanoyl)amino]-6-oxohexanoic acid?
The canonical SMILES for 6-(1-amino-15-methyl-1-oxohexadecan-3-yl)oxy-5-[(3-hydroxy-15-methylhexadecanoyl)amino]-6-oxohexanoic acid is CC(C)CCCCCCCCCCCC(O)CC(=O)NC(CCCC(=O)O)C(=O)OC(CCCCCCCCCCCC(C)C)CC(N)=O.
What is the InChIKey of 6-(1-amino-15-methyl-1-oxohexadecan-3-yl)oxy-5-[(3-hydroxy-15-methylhexadecanoyl)amino]-6-oxohexanoic acid?
The InChIKey is GBJZUVQTZBGBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H76N2O7/c1-32(2)24-19-15-11-7-5-9-13-17-21-26-34(43)30-38(45)42-36(28-23-29-39(46)47)40(48)49-35(31-37(41)44)27-22-18-14-10-6-8-12-16-20-25-33(3)4/h32-36,43H,5-31H2,1-4H3,(H2,41,44)(H,42,45)(H,46,47).
What are the key properties of 6-(1-amino-15-methyl-1-oxohexadecan-3-yl)oxy-5-[(3-hydroxy-15-methylhexadecanoyl)amino]-6-oxohexanoic acid?
6-(1-amino-15-methyl-1-oxohexadecan-3-yl)oxy-5-[(3-hydroxy-15-methylhexadecanoyl)amino]-6-oxohexanoic acid has a molecular weight of 697.05 g/mol, XLogP of 9.16, 35 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-amino-15-methyl-1-oxohexadecan-3-yl)oxy-5-[(3-hydroxy-15-methylhexadecanoyl)amino]-6-oxohexanoic acid is sourced from PubChem (CID 18687211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).