[(2R)-3-[(2R)-2-amino-3-oxo-3-[[1-[(2R,3R,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]triazol-4-yl]amino]propyl]sulfanyl-2-octadecanoyloxypropyl] octadecanoate

C50H93N5O10S — CID 140870378

IUPAC[(2R)-3-[(2R)-2-amino-3-oxo-3-[[1-[(2R,3R,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]triazol-4-yl]amino]propyl]sulfanyl-2-octadecanoyloxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)C(=O)Nc1cn(C2[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@@H]2O)nn1)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C50H93N5O10S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(56)64-36-39(65-43(57)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-66-38-40(51)50(63)52-41-35-55(54-53-41)44-45(58)47(60)49(62)48(61)46(44)59/h35,39-40,44-49,58-62H,3-34,36-38,51H2,1-2H3,(H,52,63)/t39-,40+,44?,45-,46-,47-,48-,49?/m1/s1
InChIKeyRDGXMMBOKUJTJY-ZROYKHSISA-N
MW956.39 g/mol
LogP8.61
Rot. Bonds42

About [(2R)-3-[(2R)-2-amino-3-oxo-3-[[1-[(2R,3R,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]triazol-4-yl]amino]propyl]sulfanyl-2-octadecanoyloxypropyl] octadecanoate

[(2R)-3-[(2R)-2-amino-3-oxo-3-[[1-[(2R,3R,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]triazol-4-yl]amino]propyl]sulfanyl-2-octadecanoyloxypropyl] octadecanoate (PubChem CID 140870378) has the molecular formula C50H93N5O10S and a molecular weight of 956.39 g/mol. Its IUPAC name is [(2R)-3-[(2R)-2-amino-3-oxo-3-[[1-[(2R,3R,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]triazol-4-yl]amino]propyl]sulfanyl-2-octadecanoyloxypropyl] octadecanoate.

Molecular Properties

Compound Name[(2R)-3-[(2R)-2-amino-3-oxo-3-[[1-[(2R,3R,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]triazol-4-yl]amino]propyl]sulfanyl-2-octadecanoyloxypropyl] octadecanoate
PubChem CID140870378
Molecular FormulaC50H93N5O10S
Molecular Weight956.39 g/mol
Exact Mass955.66
IUPAC Name[(2R)-3-[(2R)-2-amino-3-oxo-3-[[1-[(2R,3R,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]triazol-4-yl]amino]propyl]sulfanyl-2-octadecanoyloxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)C(=O)Nc1cn(C2[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@@H]2O)nn1)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C50H93N5O10S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(56)64-36-39(65-43(57)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-66-38-40(51)50(63)52-41-35-55(54-53-41)44-45(58)47(60)49(62)48(61)46(44)59/h35,39-40,44-49,58-62H,3-34,36-38,51H2,1-2H3,(H,52,63)/t39-,40+,44?,45-,46-,47-,48-,49?/m1/s1
InChIKeyRDGXMMBOKUJTJY-ZROYKHSISA-N
XLogP8.61
TPSA239.58 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds42
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500956.39
LogP ≤ 58.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2R)-3-[(2R)-2-amino-3-oxo-3-[[1-[(2R,3R,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]triazol-4-yl]amino]propyl]sulfanyl-2-octadecanoyloxypropyl] octadecanoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-3-[(2S)-2-(heptadecanoylamino)-3-oxo-3-[[1-[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]triazol-4-yl]amino]propyl]sulfanyl-2-heptadecanoyloxypropyl] heptadecanoate
CID 121472366
[(2R)-3-[(2S)-2-amino-3-oxo-3-[[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]amino]propyl]sulfanyl-2-nonanoyloxypropyl] nonanoate
CID 140870403
[(2R)-3-[(2S)-2-amino-3-[[1-[(2S,3S,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazol-4-yl]amino]-3-oxopropyl]sulfanyl-2-nonanoyloxypropyl] nonanoate
CID 140870341
[(2R)-3-[(2S)-2-amino-3-oxo-3-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]amino]propyl]sulfanyl-2-decanoyloxypropyl] decanoate
CID 121472323
[(2R)-3-[(2S)-2-amino-3-oxo-3-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]amino]propyl]sulfanyl-2-tridecanoyloxypropyl] tridecanoate
CID 121472494
[3-[2-amino-3-[[1-[2-hydroxy-2-[(3S,4S)-3,4,5-trihydroxyoxolan-2-yl]ethyl]triazol-4-yl]amino]-3-oxopropyl]sulfanyl-2-pentadecanoyloxypropyl] pentadecanoate
CID 134490607
[(2R)-3-[(2S)-2-(octadecanoylamino)-3-oxo-3-[[1-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]amino]propyl]sulfanyl-2-octadecanoyloxypropyl] octadecanoate
CID 140870367
[(2R)-3-[(2S)-2-(dodecanoylamino)-3-oxo-3-[[1-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]amino]propyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate
CID 121472380
[(2R)-3-[(2S)-3-[[1-[(2S,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazol-4-yl]amino]-2-(hexanoylamino)-3-oxopropyl]sulfanyl-2-hexanoyloxypropyl] hexanoate
CID 121472411
[(2R)-3-[(2S)-3-oxo-3-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]amino]-2-(tridecanoylamino)propyl]sulfanyl-2-tridecanoyloxypropyl] tridecanoate
CID 121472444
[(2R)-3-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 46204504
(2R)-2-amino-3-[2,3-di(dodecanoyloxy)propylsulfanyl]propanoic acid
CID 87170388

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(2R)-2-amino-3-oxo-3-[[1-[(2R,3R,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]triazol-4-yl]amino]propyl]sulfanyl-2-octadecanoyloxypropyl] octadecanoate?
The IUPAC name of [(2R)-3-[(2R)-2-amino-3-oxo-3-[[1-[(2R,3R,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]triazol-4-yl]amino]propyl]sulfanyl-2-octadecanoyloxypropyl] octadecanoate (CID 140870378) is [(2R)-3-[(2R)-2-amino-3-oxo-3-[[1-[(2R,3R,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]triazol-4-yl]amino]propyl]sulfanyl-2-octadecanoyloxypropyl] octadecanoate.
What is the SMILES notation for [(2R)-3-[(2R)-2-amino-3-oxo-3-[[1-[(2R,3R,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]triazol-4-yl]amino]propyl]sulfanyl-2-octadecanoyloxypropyl] octadecanoate?
The canonical SMILES for [(2R)-3-[(2R)-2-amino-3-oxo-3-[[1-[(2R,3R,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]triazol-4-yl]amino]propyl]sulfanyl-2-octadecanoyloxypropyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)C(=O)Nc1cn(C2[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@@H]2O)nn1)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-3-[(2R)-2-amino-3-oxo-3-[[1-[(2R,3R,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]triazol-4-yl]amino]propyl]sulfanyl-2-octadecanoyloxypropyl] octadecanoate?
The InChIKey is RDGXMMBOKUJTJY-ZROYKHSISA-N. The full InChI is InChI=1S/C50H93N5O10S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(56)64-36-39(65-43(57)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-66-38-40(51)50(63)52-41-35-55(54-53-41)44-45(58)47(60)49(62)48(61)46(44)59/h35,39-40,44-49,58-62H,3-34,36-38,51H2,1-2H3,(H,52,63)/t39-,40+,44?,45-,46-,47-,48-,49?/m1/s1.
What are the key properties of [(2R)-3-[(2R)-2-amino-3-oxo-3-[[1-[(2R,3R,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]triazol-4-yl]amino]propyl]sulfanyl-2-octadecanoyloxypropyl] octadecanoate?
[(2R)-3-[(2R)-2-amino-3-oxo-3-[[1-[(2R,3R,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]triazol-4-yl]amino]propyl]sulfanyl-2-octadecanoyloxypropyl] octadecanoate has a molecular weight of 956.39 g/mol, XLogP of 8.61, 42 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[(2R)-2-amino-3-oxo-3-[[1-[(2R,3R,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]triazol-4-yl]amino]propyl]sulfanyl-2-octadecanoyloxypropyl] octadecanoate is sourced from PubChem (CID 140870378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).