[(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

C31H53N5O10S — CID 121472411

IUPAC[(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
SMILESCCCCCC(=O)N[C@H](CSC[C@@H](COC(=O)CCCCC)OC(=O)CCCCC)C(=O)Nc1cn([C@H]2OC(CO)[C@@H](O)[C@H]2O)nn1
InChIInChI=1S/C31H53N5O10S/c1-4-7-10-13-25(38)32-22(30(43)33-24-16-36(35-34-24)31-29(42)28(41)23(17-37)46-31)20-47-19-21(45-27(40)15-12-9-6-3)18-44-26(39)14-11-8-5-2/h16,21-23,28-29,31,37,41-42H,4-15,17-20H2,1-3H3,(H,32,38)(H,33,43)/t21-,22-,23?,28-,29-,31+/m1/s1
InChIKeyALSHQJUDAQMQRH-CYHRIQRCSA-N
MW687.86 g/mol
LogP2.24
Rot. Bonds24

About [(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

[(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 (PubChem CID 121472411) has the molecular formula C31H53N5O10S and a molecular weight of 687.86 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID121472411
Molecular FormulaC31H53N5O10S
Molecular Weight687.86 g/mol
Exact Mass687.35
IUPAC Name[(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
SMILESCCCCCC(=O)N[C@H](CSC[C@@H](COC(=O)CCCCC)OC(=O)CCCCC)C(=O)Nc1cn([C@H]2OC(CO)[C@@H](O)[C@H]2O)nn1
InChIInChI=1S/C31H53N5O10S/c1-4-7-10-13-25(38)32-22(30(43)33-24-16-36(35-34-24)31-29(42)28(41)23(17-37)46-31)20-47-19-21(45-27(40)15-12-9-6-3)18-44-26(39)14-11-8-5-2/h16,21-23,28-29,31,37,41-42H,4-15,17-20H2,1-3H3,(H,32,38)(H,33,43)/t21-,22-,23?,28-,29-,31+/m1/s1
InChIKeyALSHQJUDAQMQRH-CYHRIQRCSA-N
XLogP2.24
TPSA211.43 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.86
LogP ≤ 52.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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-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-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]amino]propyl]sulfanyl-2-nonanoyloxypropyl] nonanoate
CID 140870403
[(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-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-[(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-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]amino]propyl]sulfanyl-2-tridecanoyloxypropyl] tridecanoate
CID 121472494
[(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
(2S)-3-[(2R)-2,3-di(decanoyloxy)propyl]sulfanyl-2-(octanoylamino)propanoic acid
CID 57112245
(2R)-3-[(2R)-2,3-di(octadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid
CID 22826109

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCC(=O)N[C@H](CSC[C@@H](COC(=O)CCCCC)OC(=O)CCCCC)C(=O)Nc1cn([C@H]2OC(CO)[C@@H](O)[C@H]2O)nn1.
What is the InChIKey of [(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?
The InChIKey is ALSHQJUDAQMQRH-CYHRIQRCSA-N. The full InChI is InChI=1S/C31H53N5O10S/c1-4-7-10-13-25(38)32-22(30(43)33-24-16-36(35-34-24)31-29(42)28(41)23(17-37)46-31)20-47-19-21(45-27(40)15-12-9-6-3)18-44-26(39)14-11-8-5-2/h16,21-23,28-29,31,37,41-42H,4-15,17-20H2,1-3H3,(H,32,38)(H,33,43)/t21-,22-,23?,28-,29-,31+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 687.86 g/mol, XLogP of 2.24, 24 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 121472411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).