2-[(2S,3R)-3-(heptadecylcarbamoyloxy)oxan-2-yl]-2-(methoxycarbonylamino)-5-(2-methoxyethoxymethoxy)heptanoic acid

C36H68N2O10 — CID 67871866

IUPAC2-[(2S,3R)-3-(heptadecylcarbamoyloxy)oxan-2-yl]-2-(methoxycarbonylamino)-5-(2-methoxyethoxymethoxy)heptanoic acid
SMILESCCCCCCCCCCCCCCCCCNC(=O)O[C@@H]1CCCO[C@H]1C(CCC(CC)OCOCCOC)(NC(=O)OC)C(=O)O
InChIInChI=1S/C36H68N2O10/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-37-34(41)48-31-22-21-26-46-32(31)36(33(39)40,38-35(42)44-4)24-23-30(6-2)47-29-45-28-27-43-3/h30-32H,5-29H2,1-4H3,(H,37,41)(H,38,42)(H,39,40)/t30?,31-,32-,36?/m1/s1
InChIKeyFLIGZLRKTTWPBI-LEESBZLPSA-N
MW688.94 g/mol
LogP7.51
Rot. Bonds30

About 2-[(2S,3R)-3-(heptadecylcarbamoyloxy)oxan-2-yl]-2-(methoxycarbonylamino)-5-(2-methoxyethoxymethoxy)heptanoic acid

2-[(2S,3R)-3-(heptadecylcarbamoyloxy)oxan-2-yl]-2-(methoxycarbonylamino)-5-(2-methoxyethoxymethoxy)heptanoic acid (PubChem CID 67871866) has the molecular formula C36H68N2O10 and a molecular weight of 688.94 g/mol. Its IUPAC name is 2-[(2S,3R)-3-(heptadecylcarbamoyloxy)oxan-2-yl]-2-(methoxycarbonylamino)-5-(2-methoxyethoxymethoxy)heptanoic acid.

Molecular Properties

Compound Name2-[(2S,3R)-3-(heptadecylcarbamoyloxy)oxan-2-yl]-2-(methoxycarbonylamino)-5-(2-methoxyethoxymethoxy)heptanoic acid
PubChem CID67871866
Molecular FormulaC36H68N2O10
Molecular Weight688.94 g/mol
Exact Mass688.49
IUPAC Name2-[(2S,3R)-3-(heptadecylcarbamoyloxy)oxan-2-yl]-2-(methoxycarbonylamino)-5-(2-methoxyethoxymethoxy)heptanoic acid
SMILESCCCCCCCCCCCCCCCCCNC(=O)O[C@@H]1CCCO[C@H]1C(CCC(CC)OCOCCOC)(NC(=O)OC)C(=O)O
InChIInChI=1S/C36H68N2O10/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-37-34(41)48-31-22-21-26-46-32(31)36(33(39)40,38-35(42)44-4)24-23-30(6-2)47-29-45-28-27-43-3/h30-32H,5-29H2,1-4H3,(H,37,41)(H,38,42)(H,39,40)/t30?,31-,32-,36?/m1/s1
InChIKeyFLIGZLRKTTWPBI-LEESBZLPSA-N
XLogP7.51
TPSA150.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.94
LogP ≤ 57.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R)-2-(phenylmethoxymethyl)oxan-3-yl] N-octadecylcarbamate
CID 54520508
[1-[[3-(heptadecylcarbamoyloxy)oxan-2-yl]methoxy]-8-(2H-1,3-thiazol-3-yl)octan-2-yl] acetate
CID 57037846
[(2R)-2,3-di(tetradecoxy)propyl] N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]carbamate
CID 162468032
[(2S,3R)-3-[2-bromoethoxy(hydroxy)phosphoryl]oxyoxan-2-yl]methyl N-octadecylcarbamate
CID 18637144
methyl N-nonylcarbamate
CID 5102101
oxiran-2-ylmethyl N-decylcarbamate
CID 102421283
propyl N-octylcarbamate
CID 18951449
propyl N-nonylcarbamate
CID 91709550
[(1S,2R)-2-methylcyclohexyl] N-[6-[[(1S,2S)-2-methylcyclohexyl]oxycarbonylamino]hexyl]carbamate
CID 124922659
(5-methyl-2-propan-2-ylcyclohexyl) N-octylcarbamate
CID 91726626
3-[1-(2-methoxyethoxymethoxy)tridecyl]-2H-furan-5-one
CID 18949922
cyclopropyl N-butylcarbamate
CID 165447718

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-3-(heptadecylcarbamoyloxy)oxan-2-yl]-2-(methoxycarbonylamino)-5-(2-methoxyethoxymethoxy)heptanoic acid?
The IUPAC name of 2-[(2S,3R)-3-(heptadecylcarbamoyloxy)oxan-2-yl]-2-(methoxycarbonylamino)-5-(2-methoxyethoxymethoxy)heptanoic acid (CID 67871866) is 2-[(2S,3R)-3-(heptadecylcarbamoyloxy)oxan-2-yl]-2-(methoxycarbonylamino)-5-(2-methoxyethoxymethoxy)heptanoic acid.
What is the SMILES notation for 2-[(2S,3R)-3-(heptadecylcarbamoyloxy)oxan-2-yl]-2-(methoxycarbonylamino)-5-(2-methoxyethoxymethoxy)heptanoic acid?
The canonical SMILES for 2-[(2S,3R)-3-(heptadecylcarbamoyloxy)oxan-2-yl]-2-(methoxycarbonylamino)-5-(2-methoxyethoxymethoxy)heptanoic acid is CCCCCCCCCCCCCCCCCNC(=O)O[C@@H]1CCCO[C@H]1C(CCC(CC)OCOCCOC)(NC(=O)OC)C(=O)O.
What is the InChIKey of 2-[(2S,3R)-3-(heptadecylcarbamoyloxy)oxan-2-yl]-2-(methoxycarbonylamino)-5-(2-methoxyethoxymethoxy)heptanoic acid?
The InChIKey is FLIGZLRKTTWPBI-LEESBZLPSA-N. The full InChI is InChI=1S/C36H68N2O10/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-37-34(41)48-31-22-21-26-46-32(31)36(33(39)40,38-35(42)44-4)24-23-30(6-2)47-29-45-28-27-43-3/h30-32H,5-29H2,1-4H3,(H,37,41)(H,38,42)(H,39,40)/t30?,31-,32-,36?/m1/s1.
What are the key properties of 2-[(2S,3R)-3-(heptadecylcarbamoyloxy)oxan-2-yl]-2-(methoxycarbonylamino)-5-(2-methoxyethoxymethoxy)heptanoic acid?
2-[(2S,3R)-3-(heptadecylcarbamoyloxy)oxan-2-yl]-2-(methoxycarbonylamino)-5-(2-methoxyethoxymethoxy)heptanoic acid has a molecular weight of 688.94 g/mol, XLogP of 7.51, 30 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-3-(heptadecylcarbamoyloxy)oxan-2-yl]-2-(methoxycarbonylamino)-5-(2-methoxyethoxymethoxy)heptanoic acid is sourced from PubChem (CID 67871866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).