[(2R)-3-[(2S)-3-[[1-[(2R)-2,3-dihydroxypropyl]triazol-4-yl]amino]-2-(hexanoylamino)-3-oxopropyl]sulfanyl-2-hexanoyloxypropyl] hexanoate

C29H51N5O8S — CID 121472526

IUPAC[(2R)-3-[(2S)-3-[[1-[(2R)-2,3-dihydroxypropyl]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[C@@H](O)CO)nn1
InChIInChI=1S/C29H51N5O8S/c1-4-7-10-13-26(37)30-24(29(40)31-25-17-34(33-32-25)16-22(36)18-35)21-43-20-23(42-28(39)15-12-9-6-3)19-41-27(38)14-11-8-5-2/h17,22-24,35-36H,4-16,18-21H2,1-3H3,(H,30,37)(H,31,40)/t22-,23-,24-/m1/s1
InChIKeyHLUQQJKJKCJLOX-WXFUMESZSA-N
MW629.82 g/mol
LogP2.98
Rot. Bonds25

About [(2R)-3-[(2S)-3-[[1-[(2R)-2,3-dihydroxypropyl]triazol-4-yl]amino]-2-(hexanoylamino)-3-oxopropyl]sulfanyl-2-hexanoyloxypropyl] hexanoate

[(2R)-3-[(2S)-3-[[1-[(2R)-2,3-dihydroxypropyl]triazol-4-yl]amino]-2-(hexanoylamino)-3-oxopropyl]sulfanyl-2-hexanoyloxypropyl] hexanoate (PubChem CID 121472526) has the molecular formula C29H51N5O8S and a molecular weight of 629.82 g/mol. Its IUPAC name is [(2R)-3-[(2S)-3-[[1-[(2R)-2,3-dihydroxypropyl]triazol-4-yl]amino]-2-(hexanoylamino)-3-oxopropyl]sulfanyl-2-hexanoyloxypropyl] hexanoate.

Molecular Properties

Compound Name[(2R)-3-[(2S)-3-[[1-[(2R)-2,3-dihydroxypropyl]triazol-4-yl]amino]-2-(hexanoylamino)-3-oxopropyl]sulfanyl-2-hexanoyloxypropyl] hexanoate
PubChem CID121472526
Molecular FormulaC29H51N5O8S
Molecular Weight629.82 g/mol
Exact Mass629.35
IUPAC Name[(2R)-3-[(2S)-3-[[1-[(2R)-2,3-dihydroxypropyl]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[C@@H](O)CO)nn1
InChIInChI=1S/C29H51N5O8S/c1-4-7-10-13-26(37)30-24(29(40)31-25-17-34(33-32-25)16-22(36)18-35)21-43-20-23(42-28(39)15-12-9-6-3)19-41-27(38)14-11-8-5-2/h17,22-24,35-36H,4-16,18-21H2,1-3H3,(H,30,37)(H,31,40)/t22-,23-,24-/m1/s1
InChIKeyHLUQQJKJKCJLOX-WXFUMESZSA-N
XLogP2.98
TPSA181.97 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.82
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R)-3-[(2S)-3-[[1-[(2R)-2,3-dihydroxypropyl]triazol-4-yl]amino]-2-(hexanoylamino)-3-oxopropyl]sulfanyl-2-hexanoyloxypropyl] hexanoate 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)-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-[(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)-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
[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-[(2R)-2,3-di(octadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid
CID 22826109
(2S)-3-[(2R)-2,3-di(decanoyloxy)propyl]sulfanyl-2-(octanoylamino)propanoic acid
CID 57112245
(4R)-5-amino-4-[2-[[(2R)-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]butanoylamino]-5-oxopentanoic acid
CID 130294945
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(2S)-3-[[1-[(2R)-2,3-dihydroxypropyl]triazol-4-yl]amino]-2-(hexanoylamino)-3-oxopropyl]sulfanyl-2-hexanoyloxypropyl] hexanoate?
The IUPAC name of [(2R)-3-[(2S)-3-[[1-[(2R)-2,3-dihydroxypropyl]triazol-4-yl]amino]-2-(hexanoylamino)-3-oxopropyl]sulfanyl-2-hexanoyloxypropyl] hexanoate (CID 121472526) is [(2R)-3-[(2S)-3-[[1-[(2R)-2,3-dihydroxypropyl]triazol-4-yl]amino]-2-(hexanoylamino)-3-oxopropyl]sulfanyl-2-hexanoyloxypropyl] hexanoate.
What is the SMILES notation for [(2R)-3-[(2S)-3-[[1-[(2R)-2,3-dihydroxypropyl]triazol-4-yl]amino]-2-(hexanoylamino)-3-oxopropyl]sulfanyl-2-hexanoyloxypropyl] hexanoate?
The canonical SMILES for [(2R)-3-[(2S)-3-[[1-[(2R)-2,3-dihydroxypropyl]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[C@@H](O)CO)nn1.
What is the InChIKey of [(2R)-3-[(2S)-3-[[1-[(2R)-2,3-dihydroxypropyl]triazol-4-yl]amino]-2-(hexanoylamino)-3-oxopropyl]sulfanyl-2-hexanoyloxypropyl] hexanoate?
The InChIKey is HLUQQJKJKCJLOX-WXFUMESZSA-N. The full InChI is InChI=1S/C29H51N5O8S/c1-4-7-10-13-26(37)30-24(29(40)31-25-17-34(33-32-25)16-22(36)18-35)21-43-20-23(42-28(39)15-12-9-6-3)19-41-27(38)14-11-8-5-2/h17,22-24,35-36H,4-16,18-21H2,1-3H3,(H,30,37)(H,31,40)/t22-,23-,24-/m1/s1.
What are the key properties of [(2R)-3-[(2S)-3-[[1-[(2R)-2,3-dihydroxypropyl]triazol-4-yl]amino]-2-(hexanoylamino)-3-oxopropyl]sulfanyl-2-hexanoyloxypropyl] hexanoate?
[(2R)-3-[(2S)-3-[[1-[(2R)-2,3-dihydroxypropyl]triazol-4-yl]amino]-2-(hexanoylamino)-3-oxopropyl]sulfanyl-2-hexanoyloxypropyl] hexanoate has a molecular weight of 629.82 g/mol, XLogP of 2.98, 25 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[(2S)-3-[[1-[(2R)-2,3-dihydroxypropyl]triazol-4-yl]amino]-2-(hexanoylamino)-3-oxopropyl]sulfanyl-2-hexanoyloxypropyl] hexanoate is sourced from PubChem (CID 121472526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).