methyl (2S)-2,6-bis[(2-hexyl-3-oxodecanoyl)amino]hexanoate

C39H72N2O6 — CID 72941959

IUPACmethyl (2S)-2,6-bis[(2-hexyl-3-oxodecanoyl)amino]hexanoate
SMILESCCCCCCCC(=O)C(CCCCCC)C(=O)NCCCC[C@H](NC(=O)C(CCCCCC)C(=O)CCCCCCC)C(=O)OC
InChIInChI=1S/C39H72N2O6/c1-6-10-14-18-22-29-35(42)32(26-20-16-12-8-3)37(44)40-31-25-24-28-34(39(46)47-5)41-38(45)33(27-21-17-13-9-4)36(43)30-23-19-15-11-7-2/h32-34H,6-31H2,1-5H3,(H,40,44)(H,41,45)/t32?,33?,34-/m0/s1
InChIKeyJGVDKMQGOBPWPY-PZIMRNDGSA-N
MW665.01 g/mol
LogP8.96
Rot. Bonds33

About methyl (2S)-2,6-bis[(2-hexyl-3-oxodecanoyl)amino]hexanoate

methyl (2S)-2,6-bis[(2-hexyl-3-oxodecanoyl)amino]hexanoate (PubChem CID 72941959) has the molecular formula C39H72N2O6 and a molecular weight of 665.01 g/mol. Its IUPAC name is methyl (2S)-2,6-bis[(2-hexyl-3-oxodecanoyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-2,6-bis[(2-hexyl-3-oxodecanoyl)amino]hexanoate
PubChem CID72941959
Molecular FormulaC39H72N2O6
Molecular Weight665.01 g/mol
Exact Mass664.54
IUPAC Namemethyl (2S)-2,6-bis[(2-hexyl-3-oxodecanoyl)amino]hexanoate
SMILESCCCCCCCC(=O)C(CCCCCC)C(=O)NCCCC[C@H](NC(=O)C(CCCCCC)C(=O)CCCCCCC)C(=O)OC
InChIInChI=1S/C39H72N2O6/c1-6-10-14-18-22-29-35(42)32(26-20-16-12-8-3)37(44)40-31-25-24-28-34(39(46)47-5)41-38(45)33(27-21-17-13-9-4)36(43)30-23-19-15-11-7-2/h32-34H,6-31H2,1-5H3,(H,40,44)(H,41,45)/t32?,33?,34-/m0/s1
InChIKeyJGVDKMQGOBPWPY-PZIMRNDGSA-N
XLogP8.96
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.01
LogP ≤ 58.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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Bacillamidin B
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methyl (4R)-6-methyl-4-(2-oxohexadecanoylamino)heptanoate
CID 44563075
N-(13-methyltetradecanoyl)alanine methyl ester (iso-C15:0-NAME)
CID 156581860
methyl (2S)-2-[[7-[[(1S)-1-methoxycarbonyl-2-methyl-propyl]amino]-7-oxo-heptanoyl]amino]-3-methyl-butanoate
CID 456019
methyl (2S)-2-[[7-[[(1S)-1-methoxycarbonyl-2-methyl-propyl]amino]-4,7-dioxo-heptanoyl]amino]-3-methyl-butanoate
CID 456023
L-Valine, N-(3-cyclopentylpropionyl)-, hexyl ester
CID 91696238
methyl (2S)-4-methyl-2-(2-oxooctanoylamino)pentanoate
CID 10517262
Methyl 2-[(2-ketododecanoyl)amino]hexa-decanoate
CID 91114489
methyl (2S)-6-amino-2-[[(2S)-6-amino-2-(2,2-dimethylhexadecanoylamino)hexanoyl]amino]hexanoate
CID 3044820
2-ethylhexyl (2S)-2-(dodecanoylamino)propanoate
CID 170849901

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2,6-bis[(2-hexyl-3-oxodecanoyl)amino]hexanoate?
The IUPAC name of methyl (2S)-2,6-bis[(2-hexyl-3-oxodecanoyl)amino]hexanoate (CID 72941959) is methyl (2S)-2,6-bis[(2-hexyl-3-oxodecanoyl)amino]hexanoate.
What is the SMILES notation for methyl (2S)-2,6-bis[(2-hexyl-3-oxodecanoyl)amino]hexanoate?
The canonical SMILES for methyl (2S)-2,6-bis[(2-hexyl-3-oxodecanoyl)amino]hexanoate is CCCCCCCC(=O)C(CCCCCC)C(=O)NCCCC[C@H](NC(=O)C(CCCCCC)C(=O)CCCCCCC)C(=O)OC.
What is the InChIKey of methyl (2S)-2,6-bis[(2-hexyl-3-oxodecanoyl)amino]hexanoate?
The InChIKey is JGVDKMQGOBPWPY-PZIMRNDGSA-N. The full InChI is InChI=1S/C39H72N2O6/c1-6-10-14-18-22-29-35(42)32(26-20-16-12-8-3)37(44)40-31-25-24-28-34(39(46)47-5)41-38(45)33(27-21-17-13-9-4)36(43)30-23-19-15-11-7-2/h32-34H,6-31H2,1-5H3,(H,40,44)(H,41,45)/t32?,33?,34-/m0/s1.
What are the key properties of methyl (2S)-2,6-bis[(2-hexyl-3-oxodecanoyl)amino]hexanoate?
methyl (2S)-2,6-bis[(2-hexyl-3-oxodecanoyl)amino]hexanoate has a molecular weight of 665.01 g/mol, XLogP of 8.96, 33 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2,6-bis[(2-hexyl-3-oxodecanoyl)amino]hexanoate is sourced from PubChem (CID 72941959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).