[(2R)-3-[2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexanoate

C36H64N5O18P — CID 166007174

IUPAC[(2R)-3-[2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexanoate
SMILESCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C(N)=O)OC(=O)CCCCC
InChIInChI=1S/C36H64N5O18P/c1-6-8-10-12-28(45)54-19-24(58-29(46)13-11-9-7-2)20-56-60(52,53)55-17-16-38-27(44)15-14-25(33(37)48)41-34(49)21(3)39-35(50)22(4)57-32-30(40-23(5)43)36(51)59-26(18-42)31(32)47/h21-22,24-26,30-32,36,42,47,51H,6-20H2,1-5H3,(H2,37,48)(H,38,44)(H,39,50)(H,40,43)(H,41,49)(H,52,53)/t21-,22+,24+,25+,26+,30+,31+,32+,36?/m0/s1
InChIKeyWIMXNBORWSSNJH-DXMLPGCTSA-N
MW885.90 g/mol
LogP-1.54
Rot. Bonds30

About [(2R)-3-[2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexanoate

[(2R)-3-[2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexanoate (PubChem CID 166007174) has the molecular formula C36H64N5O18P and a molecular weight of 885.90 g/mol. Its IUPAC name is [(2R)-3-[2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexanoate.

Molecular Properties

Compound Name[(2R)-3-[2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexanoate
PubChem CID166007174
Molecular FormulaC36H64N5O18P
Molecular Weight885.90 g/mol
Exact Mass885.40
IUPAC Name[(2R)-3-[2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexanoate
SMILESCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C(N)=O)OC(=O)CCCCC
InChIInChI=1S/C36H64N5O18P/c1-6-8-10-12-28(45)54-19-24(58-29(46)13-11-9-7-2)20-56-60(52,53)55-17-16-38-27(44)15-14-25(33(37)48)41-34(49)21(3)39-35(50)22(4)57-32-30(40-23(5)43)36(51)59-26(18-42)31(32)47/h21-22,24-26,30-32,36,42,47,51H,6-20H2,1-5H3,(H2,37,48)(H,38,44)(H,39,50)(H,40,43)(H,41,49)(H,52,53)/t21-,22+,24+,25+,26+,30+,31+,32+,36?/m0/s1
InChIKeyWIMXNBORWSSNJH-DXMLPGCTSA-N
XLogP-1.54
TPSA347.00 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds30
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.90
LogP ≤ 5-1.54
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(2R)-3-[2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexanoate with MolForge

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Related Compounds

[(2R)-3-[2-[[(2S)-2-[[(4R)-4-[[(2S)-2-[[(2S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]propanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 134990888
[(2R)-1-[2-[[4-[[2-[(4R)-4-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropylamino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]oxy-2-oxoethyl]amino]-4-oxobutanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-octadec-9-enoate
CID 88732608
[(2R)-3-[2-[[6-[3-[3-acetamido-5-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 130443906
[(2R)-2-dodecanoyloxy-3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxypropyl] dodecanoate
CID 101034815
2-[[2-[[4-[2-[2-[3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6,7-diamino-7-oxoheptanoyl]amino]propanoic acid
CID 168511139
[3-[2-[[6-[3-[(2R,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate
CID 88899136
[(2R,3S,4R,5R)-5-acetamido-4-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-5-methoxy-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]-deuterioamino]-1-oxopropan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methyl (3R)-3-hexadecanoyloxyhexadecanoate
CID 139743250
[3-[2-[6-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 101204900
2-[[(4R)-4-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-(2-aminobutanoyl)amino]-5-amino-5-oxopentanoyl]amino]ethyl tetradecyl hydrogen phosphate
CID 22819748
[3-[2-[[6-[[(2S,5S,6S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]-6-oxohexanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 91518212
(2S,6R)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(2S,3R,4S,5R,6S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-6,7-diamino-7-oxoheptanoic acid
CID 162976979
(4R)-4-[[(2S)-2-[[(2S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid
CID 58753378

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexanoate?
The IUPAC name of [(2R)-3-[2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexanoate (CID 166007174) is [(2R)-3-[2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexanoate.
What is the SMILES notation for [(2R)-3-[2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexanoate?
The canonical SMILES for [(2R)-3-[2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexanoate is CCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C(N)=O)OC(=O)CCCCC.
What is the InChIKey of [(2R)-3-[2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexanoate?
The InChIKey is WIMXNBORWSSNJH-DXMLPGCTSA-N. The full InChI is InChI=1S/C36H64N5O18P/c1-6-8-10-12-28(45)54-19-24(58-29(46)13-11-9-7-2)20-56-60(52,53)55-17-16-38-27(44)15-14-25(33(37)48)41-34(49)21(3)39-35(50)22(4)57-32-30(40-23(5)43)36(51)59-26(18-42)31(32)47/h21-22,24-26,30-32,36,42,47,51H,6-20H2,1-5H3,(H2,37,48)(H,38,44)(H,39,50)(H,40,43)(H,41,49)(H,52,53)/t21-,22+,24+,25+,26+,30+,31+,32+,36?/m0/s1.
What are the key properties of [(2R)-3-[2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexanoate?
[(2R)-3-[2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexanoate has a molecular weight of 885.90 g/mol, XLogP of -1.54, 30 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexanoate is sourced from PubChem (CID 166007174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).