2-amino-N-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide

C26H39F13N2O7 — CID 10372830

IUPAC2-amino-N-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide
SMILESNC(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C26H39F13N2O7/c27-21(28,22(29,30)23(31,32)24(33,34)25(35,36)26(37,38)39)10-8-6-4-2-1-3-5-7-9-11-41-19(46)14(40)13-47-20-18(45)17(44)16(43)15(12-42)48-20/h14-18,20,42-45H,1-13,40H2,(H,41,46)/t14?,15-,16+,17+,18-,20-/m1/s1
InChIKeyMKZSWGWAMNXCJS-DIYQFOGESA-N
MW738.58 g/mol
LogP3.89
Rot. Bonds21

About 2-amino-N-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide

2-amino-N-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide (PubChem CID 10372830) has the molecular formula C26H39F13N2O7 and a molecular weight of 738.58 g/mol. Its IUPAC name is 2-amino-N-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide.

Molecular Properties

Compound Name2-amino-N-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide
PubChem CID10372830
Molecular FormulaC26H39F13N2O7
Molecular Weight738.58 g/mol
Exact Mass738.25
IUPAC Name2-amino-N-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide
SMILESNC(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C26H39F13N2O7/c27-21(28,22(29,30)23(31,32)24(33,34)25(35,36)26(37,38)39)10-8-6-4-2-1-3-5-7-9-11-41-19(46)14(40)13-47-20-18(45)17(44)16(43)15(12-42)48-20/h14-18,20,42-45H,1-13,40H2,(H,41,46)/t14?,15-,16+,17+,18-,20-/m1/s1
InChIKeyMKZSWGWAMNXCJS-DIYQFOGESA-N
XLogP3.89
TPSA154.50 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.58
LogP ≤ 53.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-amino-N-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide with MolForge

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Related Compounds

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecoxy)oxane-3,4,5-triol
CID 25188293
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(11,11,12,12,13,13,14,14,14-nonafluorotetradecoxy)oxane-3,4,5-triol
CID 25188031
8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-heptadecafluoro-N'-hexadecyl-N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentadecanehydrazide
CID 101126357
(2R,3R,4S,5R,6R)-2-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 122386719
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl (3R)-6-[[amino(dimethylamino)methylidene]amino]-3-[5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylcarbamoyl]hexanoate
CID 157158822
2-amino-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 174237871
(2S)-2-[(2S,3R,4R,5R)-5-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid
CID 18391343
N-butyl-2,3,4-trihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide
CID 58731374
(2S)-2-amino-N,N'-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide
CID 135337844
N-[(2S)-1-oxo-1-(tetradecylamino)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]hexadecanamide
CID 101334752
N-[(2S)-1-(hexylamino)-1-oxo-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]octadecanamide
CID 10461492
N-[(2S)-1-oxo-1-(tetradecylamino)-3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]hexadecanamide
CID 90664187

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide?
The IUPAC name of 2-amino-N-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide (CID 10372830) is 2-amino-N-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide.
What is the SMILES notation for 2-amino-N-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide?
The canonical SMILES for 2-amino-N-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide is NC(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-amino-N-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide?
The InChIKey is MKZSWGWAMNXCJS-DIYQFOGESA-N. The full InChI is InChI=1S/C26H39F13N2O7/c27-21(28,22(29,30)23(31,32)24(33,34)25(35,36)26(37,38)39)10-8-6-4-2-1-3-5-7-9-11-41-19(46)14(40)13-47-20-18(45)17(44)16(43)15(12-42)48-20/h14-18,20,42-45H,1-13,40H2,(H,41,46)/t14?,15-,16+,17+,18-,20-/m1/s1.
What are the key properties of 2-amino-N-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide?
2-amino-N-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide has a molecular weight of 738.58 g/mol, XLogP of 3.89, 21 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide is sourced from PubChem (CID 10372830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).