(2R)-5-amino-2-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-[(2-docosyl-3-hydroxyhexacosanoyl)amino]-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-oxopentanoic acid

C65H124N4O12 — CID 3036183

IUPAC(2R)-5-amino-2-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-[(2-docosyl-3-hydroxyhexacosanoyl)amino]-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCCCC)C(=O)N[C@@H]1[C@@H](OC(C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(N)=O)C(=O)O)[C@H](O)[C@@H](CO)O[C@@H]1O
InChIInChI=1S/C65H124N4O12/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-55(71)53(46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)63(76)69-58-60(59(73)56(50-70)81-65(58)79)80-52(4)62(75)67-51(3)61(74)68-54(64(77)78)48-49-57(66)72/h51-56,58-60,65,70-71,73,79H,5-50H2,1-4H3,(H2,66,72)(H,67,75)(H,68,74)(H,69,76)(H,77,78)/t51-,52?,53?,54+,55?,56+,58+,59+,60+,65-/m0/s1
InChIKeyBGKQFDBPGUSNRD-IMFIRNKVSA-N
MW1153.72 g/mol
LogP12.45
Rot. Bonds57

About (2R)-5-amino-2-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-[(2-docosyl-3-hydroxyhexacosanoyl)amino]-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-oxopentanoic acid

(2R)-5-amino-2-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-[(2-docosyl-3-hydroxyhexacosanoyl)amino]-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-oxopentanoic acid (PubChem CID 3036183) has the molecular formula C65H124N4O12 and a molecular weight of 1153.72 g/mol. Its IUPAC name is (2R)-5-amino-2-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-[(2-docosyl-3-hydroxyhexacosanoyl)amino]-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-5-amino-2-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-[(2-docosyl-3-hydroxyhexacosanoyl)amino]-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-oxopentanoic acid
PubChem CID3036183
Molecular FormulaC65H124N4O12
Molecular Weight1153.72 g/mol
Exact Mass1152.92
IUPAC Name(2R)-5-amino-2-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-[(2-docosyl-3-hydroxyhexacosanoyl)amino]-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCCCC)C(=O)N[C@@H]1[C@@H](OC(C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(N)=O)C(=O)O)[C@H](O)[C@@H](CO)O[C@@H]1O
InChIInChI=1S/C65H124N4O12/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-55(71)53(46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)63(76)69-58-60(59(73)56(50-70)81-65(58)79)80-52(4)62(75)67-51(3)61(74)68-54(64(77)78)48-49-57(66)72/h51-56,58-60,65,70-71,73,79H,5-50H2,1-4H3,(H2,66,72)(H,67,75)(H,68,74)(H,69,76)(H,77,78)/t51-,52?,53?,54+,55?,56+,58+,59+,60+,65-/m0/s1
InChIKeyBGKQFDBPGUSNRD-IMFIRNKVSA-N
XLogP12.45
TPSA267.07 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds57
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001153.72
LogP ≤ 512.45
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R)-5-amino-2-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-[(2-docosyl-3-hydroxyhexacosanoyl)amino]-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-5-amino-2-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-[(2-docosyl-3-hydroxyhexacosanoyl)amino]-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2R)-5-amino-2-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-[(2-docosyl-3-hydroxyhexacosanoyl)amino]-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-oxopentanoic acid (CID 3036183) is (2R)-5-amino-2-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-[(2-docosyl-3-hydroxyhexacosanoyl)amino]-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2R)-5-amino-2-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-[(2-docosyl-3-hydroxyhexacosanoyl)amino]-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2R)-5-amino-2-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-[(2-docosyl-3-hydroxyhexacosanoyl)amino]-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-oxopentanoic acid is CCCCCCCCCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCCCC)C(=O)N[C@@H]1[C@@H](OC(C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(N)=O)C(=O)O)[C@H](O)[C@@H](CO)O[C@@H]1O.
What is the InChIKey of (2R)-5-amino-2-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-[(2-docosyl-3-hydroxyhexacosanoyl)amino]-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-oxopentanoic acid?
The InChIKey is BGKQFDBPGUSNRD-IMFIRNKVSA-N. The full InChI is InChI=1S/C65H124N4O12/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-55(71)53(46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)63(76)69-58-60(59(73)56(50-70)81-65(58)79)80-52(4)62(75)67-51(3)61(74)68-54(64(77)78)48-49-57(66)72/h51-56,58-60,65,70-71,73,79H,5-50H2,1-4H3,(H2,66,72)(H,67,75)(H,68,74)(H,69,76)(H,77,78)/t51-,52?,53?,54+,55?,56+,58+,59+,60+,65-/m0/s1.
What are the key properties of (2R)-5-amino-2-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-[(2-docosyl-3-hydroxyhexacosanoyl)amino]-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-oxopentanoic acid?
(2R)-5-amino-2-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-[(2-docosyl-3-hydroxyhexacosanoyl)amino]-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1153.72 g/mol, XLogP of 12.45, 57 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-amino-2-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-[(2-docosyl-3-hydroxyhexacosanoyl)amino]-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 3036183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).