dihexadecan-7-yl (2S)-2-(dodecanoylamino)pentanedioate

C49H95NO5 — CID 166163644

IUPACdihexadecan-7-yl (2S)-2-(dodecanoylamino)pentanedioate
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)OC(CCCCCC)CCCCCCCCC)C(=O)OC(CCCCCC)CCCCCCCCC
InChIInChI=1S/C49H95NO5/c1-6-11-16-21-24-25-28-31-36-41-47(51)50-46(49(53)55-45(39-33-20-15-10-5)40-35-30-27-23-18-13-8-3)42-43-48(52)54-44(37-32-19-14-9-4)38-34-29-26-22-17-12-7-2/h44-46H,6-43H2,1-5H3,(H,50,51)/t44?,45?,46-/m0/s1
InChIKeyYUSBHVAPDZUNRL-DZJLPJKCSA-N
MW778.30 g/mol
LogP15.22
Rot. Bonds43

About dihexadecan-7-yl (2S)-2-(dodecanoylamino)pentanedioate

dihexadecan-7-yl (2S)-2-(dodecanoylamino)pentanedioate (PubChem CID 166163644) has the molecular formula C49H95NO5 and a molecular weight of 778.30 g/mol. Its IUPAC name is dihexadecan-7-yl (2S)-2-(dodecanoylamino)pentanedioate.

Molecular Properties

Compound Namedihexadecan-7-yl (2S)-2-(dodecanoylamino)pentanedioate
PubChem CID166163644
Molecular FormulaC49H95NO5
Molecular Weight778.30 g/mol
Exact Mass777.72
IUPAC Namedihexadecan-7-yl (2S)-2-(dodecanoylamino)pentanedioate
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)OC(CCCCCC)CCCCCCCCC)C(=O)OC(CCCCCC)CCCCCCCCC
InChIInChI=1S/C49H95NO5/c1-6-11-16-21-24-25-28-31-36-41-47(51)50-46(49(53)55-45(39-33-20-15-10-5)40-35-30-27-23-18-13-8-3)42-43-48(52)54-44(37-32-19-14-9-4)38-34-29-26-22-17-12-7-2/h44-46H,6-43H2,1-5H3,(H,50,51)/t44?,45?,46-/m0/s1
InChIKeyYUSBHVAPDZUNRL-DZJLPJKCSA-N
XLogP15.22
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds43
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.30
LogP ≤ 515.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-(hexadecanoylamino)pentanedioate
CID 23539986
(2R)-2-(hexadecanoylamino)-3-[(2S)-2-hexadecanoyloxyoctadecyl]sulfanylpropanoic acid
CID 88721954
octacosan-10-yl octadecanoate
CID 158256200
undecan-6-yl octadecanoate
CID 164901581
icosan-10-yl decanoate
CID 152733830
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458
bis[(Z)-tetracos-6-en-10-yl] 2-(methylamino)pentanedioate
CID 176974973
dioctyl (2S)-2-(dodecanoylamino)pentanedioate
CID 54110380
1-O-dodecyl 5-O-octyl (2S)-2-(dodecanoylamino)pentanedioate
CID 90901677
didodecyl (2R)-2-(dodecanoylamino)pentanedioate
CID 174640735
dihexyl (2S)-2-(dodecanoylamino)pentanedioate
CID 151089863

Frequently Asked Questions

What is the IUPAC name of dihexadecan-7-yl (2S)-2-(dodecanoylamino)pentanedioate?
The IUPAC name of dihexadecan-7-yl (2S)-2-(dodecanoylamino)pentanedioate (CID 166163644) is dihexadecan-7-yl (2S)-2-(dodecanoylamino)pentanedioate.
What is the SMILES notation for dihexadecan-7-yl (2S)-2-(dodecanoylamino)pentanedioate?
The canonical SMILES for dihexadecan-7-yl (2S)-2-(dodecanoylamino)pentanedioate is CCCCCCCCCCCC(=O)N[C@@H](CCC(=O)OC(CCCCCC)CCCCCCCCC)C(=O)OC(CCCCCC)CCCCCCCCC.
What is the InChIKey of dihexadecan-7-yl (2S)-2-(dodecanoylamino)pentanedioate?
The InChIKey is YUSBHVAPDZUNRL-DZJLPJKCSA-N. The full InChI is InChI=1S/C49H95NO5/c1-6-11-16-21-24-25-28-31-36-41-47(51)50-46(49(53)55-45(39-33-20-15-10-5)40-35-30-27-23-18-13-8-3)42-43-48(52)54-44(37-32-19-14-9-4)38-34-29-26-22-17-12-7-2/h44-46H,6-43H2,1-5H3,(H,50,51)/t44?,45?,46-/m0/s1.
What are the key properties of dihexadecan-7-yl (2S)-2-(dodecanoylamino)pentanedioate?
dihexadecan-7-yl (2S)-2-(dodecanoylamino)pentanedioate has a molecular weight of 778.30 g/mol, XLogP of 15.22, 43 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dihexadecan-7-yl (2S)-2-(dodecanoylamino)pentanedioate is sourced from PubChem (CID 166163644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).