[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

C44H81N5O10S — CID 134490607

IUPAC[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
SMILESCCCCCCCCCCCCCCC(=O)OCC(CSCC(N)C(=O)Nc1cn(CC(O)C2OC(O)[C@@H](O)[C@@H]2O)nn1)OC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C44H81N5O10S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-38(51)57-31-34(58-39(52)28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-60-33-35(45)43(55)46-37-30-49(48-47-37)29-36(50)42-40(53)41(54)44(56)59-42/h30,34-36,40-42,44,50,53-54,56H,3-29,31-33,45H2,1-2H3,(H,46,55)/t34?,35?,36?,40-,41-,42?,44?/m0/s1
InChIKeyQXECMRVZKUQQKB-ZCSFTXRASA-N
MW872.22 g/mol
LogP6.71
Rot. Bonds38

About [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

[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 (PubChem CID 134490607) has the molecular formula C44H81N5O10S and a molecular weight of 872.22 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID134490607
Molecular FormulaC44H81N5O10S
Molecular Weight872.22 g/mol
Exact Mass871.57
IUPAC Name[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
SMILESCCCCCCCCCCCCCCC(=O)OCC(CSCC(N)C(=O)Nc1cn(CC(O)C2OC(O)[C@@H](O)[C@@H]2O)nn1)OC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C44H81N5O10S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-38(51)57-31-34(58-39(52)28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-60-33-35(45)43(55)46-37-30-49(48-47-37)29-36(50)42-40(53)41(54)44(56)59-42/h30,34-36,40-42,44,50,53-54,56H,3-29,31-33,45H2,1-2H3,(H,46,55)/t34?,35?,36?,40-,41-,42?,44?/m0/s1
InChIKeyQXECMRVZKUQQKB-ZCSFTXRASA-N
XLogP6.71
TPSA228.58 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds38
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500872.22
LogP ≤ 56.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Launch Full Analysis

Related Compounds

[(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
[(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-[(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
[(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)-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-[(2S)-3-[[1-[(2R)-2,3-dihydroxypropyl]triazol-4-yl]amino]-2-(hexanoylamino)-3-oxopropyl]sulfanyl-2-hexanoyloxypropyl] hexanoate
CID 121472526
[(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)-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)-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-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 46204504

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCCCCCCCCCCCC(=O)OCC(CSCC(N)C(=O)Nc1cn(CC(O)C2OC(O)[C@@H](O)[C@@H]2O)nn1)OC(=O)CCCCCCCCCCCCCC.
What is the InChIKey of [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?
The InChIKey is QXECMRVZKUQQKB-ZCSFTXRASA-N. The full InChI is InChI=1S/C44H81N5O10S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-38(51)57-31-34(58-39(52)28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-60-33-35(45)43(55)46-37-30-49(48-47-37)29-36(50)42-40(53)41(54)44(56)59-42/h30,34-36,40-42,44,50,53-54,56H,3-29,31-33,45H2,1-2H3,(H,46,55)/t34?,35?,36?,40-,41-,42?,44?/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 872.22 g/mol, XLogP of 6.71, 38 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 134490607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).