[2-(hexadecanoyloxymethyl)-3-[(2R)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(2,2,2-trichloroethoxycarbonylamino)propyl]sulfanylpropyl] hexadecanoate

C46H84Cl3NO8S — CID 10463505

IUPAC[2-(hexadecanoyloxymethyl)-3-[(2R)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(2,2,2-trichloroethoxycarbonylamino)propyl]sulfanylpropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)CSC[C@H](NC(=O)OCC(Cl)(Cl)Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C46H84Cl3NO8S/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-41(51)55-34-39(35-56-42(52)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)36-59-37-40(43(53)58-45(3,4)5)50-44(54)57-38-46(47,48)49/h39-40H,6-38H2,1-5H3,(H,50,54)/t40-/m0/s1
InChIKeyJHSDBMNGBSJLGS-FAIXQHPJSA-N
MW917.60 g/mol
LogP14.19
Rot. Bonds39

About [2-(hexadecanoyloxymethyl)-3-[(2R)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(2,2,2-trichloroethoxycarbonylamino)propyl]sulfanylpropyl] hexadecanoate

[2-(hexadecanoyloxymethyl)-3-[(2R)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(2,2,2-trichloroethoxycarbonylamino)propyl]sulfanylpropyl] hexadecanoate (PubChem CID 10463505) has the molecular formula C46H84Cl3NO8S and a molecular weight of 917.60 g/mol. Its IUPAC name is [2-(hexadecanoyloxymethyl)-3-[(2R)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(2,2,2-trichloroethoxycarbonylamino)propyl]sulfanylpropyl] hexadecanoate.

Molecular Properties

Compound Name[2-(hexadecanoyloxymethyl)-3-[(2R)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(2,2,2-trichloroethoxycarbonylamino)propyl]sulfanylpropyl] hexadecanoate
PubChem CID10463505
Molecular FormulaC46H84Cl3NO8S
Molecular Weight917.60 g/mol
Exact Mass915.50
IUPAC Name[2-(hexadecanoyloxymethyl)-3-[(2R)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(2,2,2-trichloroethoxycarbonylamino)propyl]sulfanylpropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)CSC[C@H](NC(=O)OCC(Cl)(Cl)Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C46H84Cl3NO8S/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-41(51)55-34-39(35-56-42(52)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)36-59-37-40(43(53)58-45(3,4)5)50-44(54)57-38-46(47,48)49/h39-40H,6-38H2,1-5H3,(H,50,54)/t40-/m0/s1
InChIKeyJHSDBMNGBSJLGS-FAIXQHPJSA-N
XLogP14.19
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds39
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.60
LogP ≤ 514.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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[(2R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
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ditert-butyl 2,3-di(octadecanoyloxy)butanedioate
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CID 102240307
[(2R)-2-hexanoyloxy-3-[hydroxy-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]phosphoryl]oxypropyl] 6-aminohexanoate
CID 53341690
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Frequently Asked Questions

What is the IUPAC name of [2-(hexadecanoyloxymethyl)-3-[(2R)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(2,2,2-trichloroethoxycarbonylamino)propyl]sulfanylpropyl] hexadecanoate?
The IUPAC name of [2-(hexadecanoyloxymethyl)-3-[(2R)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(2,2,2-trichloroethoxycarbonylamino)propyl]sulfanylpropyl] hexadecanoate (CID 10463505) is [2-(hexadecanoyloxymethyl)-3-[(2R)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(2,2,2-trichloroethoxycarbonylamino)propyl]sulfanylpropyl] hexadecanoate.
What is the SMILES notation for [2-(hexadecanoyloxymethyl)-3-[(2R)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(2,2,2-trichloroethoxycarbonylamino)propyl]sulfanylpropyl] hexadecanoate?
The canonical SMILES for [2-(hexadecanoyloxymethyl)-3-[(2R)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(2,2,2-trichloroethoxycarbonylamino)propyl]sulfanylpropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)CSC[C@H](NC(=O)OCC(Cl)(Cl)Cl)C(=O)OC(C)(C)C.
What is the InChIKey of [2-(hexadecanoyloxymethyl)-3-[(2R)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(2,2,2-trichloroethoxycarbonylamino)propyl]sulfanylpropyl] hexadecanoate?
The InChIKey is JHSDBMNGBSJLGS-FAIXQHPJSA-N. The full InChI is InChI=1S/C46H84Cl3NO8S/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-41(51)55-34-39(35-56-42(52)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)36-59-37-40(43(53)58-45(3,4)5)50-44(54)57-38-46(47,48)49/h39-40H,6-38H2,1-5H3,(H,50,54)/t40-/m0/s1.
What are the key properties of [2-(hexadecanoyloxymethyl)-3-[(2R)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(2,2,2-trichloroethoxycarbonylamino)propyl]sulfanylpropyl] hexadecanoate?
[2-(hexadecanoyloxymethyl)-3-[(2R)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(2,2,2-trichloroethoxycarbonylamino)propyl]sulfanylpropyl] hexadecanoate has a molecular weight of 917.60 g/mol, XLogP of 14.19, 39 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hexadecanoyloxymethyl)-3-[(2R)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(2,2,2-trichloroethoxycarbonylamino)propyl]sulfanylpropyl] hexadecanoate is sourced from PubChem (CID 10463505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).