(4R)-4-[[(2S)-2-[[(2R,3R,4R,5R)-2-acetamido-4,5-dihydroxy-6-octadecanoyloxy-1-oxohexan-3-yl]oxy-acetylamino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid

C36H64N4O13 — CID 149159130

IUPAC(4R)-4-[[(2S)-2-[[(2R,3R,4R,5R)-2-acetamido-4,5-dihydroxy-6-octadecanoyloxy-1-oxohexan-3-yl]oxy-acetylamino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@@H](O)[C@H](ON(C(C)=O)[C@@H](CO)C(=O)N[C@H](CCC(=O)O)C(N)=O)[C@H](C=O)NC(C)=O
InChIInChI=1S/C36H64N4O13/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32(48)52-24-30(45)33(49)34(28(22-41)38-25(2)43)53-40(26(3)44)29(23-42)36(51)39-27(35(37)50)20-21-31(46)47/h22,27-30,33-34,42,45,49H,4-21,23-24H2,1-3H3,(H2,37,50)(H,38,43)(H,39,51)(H,46,47)/t27-,28+,29+,30-,33-,34-/m1/s1
InChIKeyYCTJVAAMZOFINF-QMLSVVTDSA-N
MW760.92 g/mol
LogP1.56
Rot. Bonds33

About (4R)-4-[[(2S)-2-[[(2R,3R,4R,5R)-2-acetamido-4,5-dihydroxy-6-octadecanoyloxy-1-oxohexan-3-yl]oxy-acetylamino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid

(4R)-4-[[(2S)-2-[[(2R,3R,4R,5R)-2-acetamido-4,5-dihydroxy-6-octadecanoyloxy-1-oxohexan-3-yl]oxy-acetylamino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid (PubChem CID 149159130) has the molecular formula C36H64N4O13 and a molecular weight of 760.92 g/mol. Its IUPAC name is (4R)-4-[[(2S)-2-[[(2R,3R,4R,5R)-2-acetamido-4,5-dihydroxy-6-octadecanoyloxy-1-oxohexan-3-yl]oxy-acetylamino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid.

Molecular Properties

Compound Name(4R)-4-[[(2S)-2-[[(2R,3R,4R,5R)-2-acetamido-4,5-dihydroxy-6-octadecanoyloxy-1-oxohexan-3-yl]oxy-acetylamino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid
PubChem CID149159130
Molecular FormulaC36H64N4O13
Molecular Weight760.92 g/mol
Exact Mass760.45
IUPAC Name(4R)-4-[[(2S)-2-[[(2R,3R,4R,5R)-2-acetamido-4,5-dihydroxy-6-octadecanoyloxy-1-oxohexan-3-yl]oxy-acetylamino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@@H](O)[C@H](ON(C(C)=O)[C@@H](CO)C(=O)N[C@H](CCC(=O)O)C(N)=O)[C@H](C=O)NC(C)=O
InChIInChI=1S/C36H64N4O13/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32(48)52-24-30(45)33(49)34(28(22-41)38-25(2)43)53-40(26(3)44)29(23-42)36(51)39-27(35(37)50)20-21-31(46)47/h22,27-30,33-34,42,45,49H,4-21,23-24H2,1-3H3,(H2,37,50)(H,38,43)(H,39,51)(H,46,47)/t27-,28+,29+,30-,33-,34-/m1/s1
InChIKeyYCTJVAAMZOFINF-QMLSVVTDSA-N
XLogP1.56
TPSA272.19 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds33
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.92
LogP ≤ 51.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4R)-4-[[(2S)-2-[[(2R,3R,4R,5R)-2-acetamido-4,5-dihydroxy-6-octadecanoyloxy-1-oxohexan-3-yl]oxy-acetylamino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid with MolForge

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Related Compounds

(4R)-4-[[(2R)-2-[[(2R)-2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid
CID 131855263
2-[[(4R)-4-[[(2S)-2-[[(2R)-2-(2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl)oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-(octadecanoylamino)hexanoic acid
CID 24839939
2-[[4-[[3-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-4-amino-2-methyl-4-oxobutanoyl]amino]-5-amino-5-oxopentanoyl]amino]pentanoic acid
CID 88602715
4-[[2-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]acetyl]amino]-5-amino-5-oxopentanoic acid
CID 18601701
4-[3-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]propanoylamino]-5-amino-5-oxopentanoic acid
CID 57047494
4-[2-[2-[(2R,3R,4R,5R)-2-[acetyl(methyl)amino]-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoic acid
CID 22823824
4-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-2-methyl-3-oxo-3-piperidin-1-ylpropanoyl]amino]-5-amino-5-oxopentanoic acid
CID 22823776
2,3,4,5,6-pentahydroxyhexyl hexadecanoate
CID 14914
2,3,4,5,6-pentahydroxyhexyl octadecanoate
CID 13476566
[(2S,3S,4S)-2,3,4,5-tetrahydroxypentyl] docosanoate
CID 122404058
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octanoate
CID 22216382
[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] dodecanoate
CID 11516104

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[(2S)-2-[[(2R,3R,4R,5R)-2-acetamido-4,5-dihydroxy-6-octadecanoyloxy-1-oxohexan-3-yl]oxy-acetylamino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid?
The IUPAC name of (4R)-4-[[(2S)-2-[[(2R,3R,4R,5R)-2-acetamido-4,5-dihydroxy-6-octadecanoyloxy-1-oxohexan-3-yl]oxy-acetylamino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid (CID 149159130) is (4R)-4-[[(2S)-2-[[(2R,3R,4R,5R)-2-acetamido-4,5-dihydroxy-6-octadecanoyloxy-1-oxohexan-3-yl]oxy-acetylamino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid.
What is the SMILES notation for (4R)-4-[[(2S)-2-[[(2R,3R,4R,5R)-2-acetamido-4,5-dihydroxy-6-octadecanoyloxy-1-oxohexan-3-yl]oxy-acetylamino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid?
The canonical SMILES for (4R)-4-[[(2S)-2-[[(2R,3R,4R,5R)-2-acetamido-4,5-dihydroxy-6-octadecanoyloxy-1-oxohexan-3-yl]oxy-acetylamino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid is CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@@H](O)[C@H](ON(C(C)=O)[C@@H](CO)C(=O)N[C@H](CCC(=O)O)C(N)=O)[C@H](C=O)NC(C)=O.
What is the InChIKey of (4R)-4-[[(2S)-2-[[(2R,3R,4R,5R)-2-acetamido-4,5-dihydroxy-6-octadecanoyloxy-1-oxohexan-3-yl]oxy-acetylamino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid?
The InChIKey is YCTJVAAMZOFINF-QMLSVVTDSA-N. The full InChI is InChI=1S/C36H64N4O13/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32(48)52-24-30(45)33(49)34(28(22-41)38-25(2)43)53-40(26(3)44)29(23-42)36(51)39-27(35(37)50)20-21-31(46)47/h22,27-30,33-34,42,45,49H,4-21,23-24H2,1-3H3,(H2,37,50)(H,38,43)(H,39,51)(H,46,47)/t27-,28+,29+,30-,33-,34-/m1/s1.
What are the key properties of (4R)-4-[[(2S)-2-[[(2R,3R,4R,5R)-2-acetamido-4,5-dihydroxy-6-octadecanoyloxy-1-oxohexan-3-yl]oxy-acetylamino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid?
(4R)-4-[[(2S)-2-[[(2R,3R,4R,5R)-2-acetamido-4,5-dihydroxy-6-octadecanoyloxy-1-oxohexan-3-yl]oxy-acetylamino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid has a molecular weight of 760.92 g/mol, XLogP of 1.56, 33 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[(2S)-2-[[(2R,3R,4R,5R)-2-acetamido-4,5-dihydroxy-6-octadecanoyloxy-1-oxohexan-3-yl]oxy-acetylamino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid is sourced from PubChem (CID 149159130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).