N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6S)-6-[(2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide

C60H104N2O10S — CID 86581301

IUPACN-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6S)-6-[(2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CSC2=CC(=O)N(c3ccccc3)C2=O)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C60H104N2O10S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-40-44-53(64)61-49(55(66)50(63)43-39-34-32-30-28-16-14-12-10-8-6-4-2)46-71-60-58(69)57(68)56(67)51(72-60)47-73-52-45-54(65)62(59(52)70)48-41-37-36-38-42-48/h36-38,41-42,45,49-51,55-58,60,63,66-69H,3-35,39-40,43-44,46-47H2,1-2H3,(H,61,64)/t49-,50+,51+,55-,56-,57-,58+,60-/m0/s1
InChIKeyDTCBNHDWADIMRX-PNXVQAEMSA-N
MW1045.56 g/mol
LogP12.68
Rot. Bonds47

About N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6S)-6-[(2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide

N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6S)-6-[(2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide (PubChem CID 86581301) has the molecular formula C60H104N2O10S and a molecular weight of 1045.56 g/mol. Its IUPAC name is N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6S)-6-[(2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide.

Molecular Properties

Compound NameN-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6S)-6-[(2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
PubChem CID86581301
Molecular FormulaC60H104N2O10S
Molecular Weight1045.56 g/mol
Exact Mass1044.74
IUPAC NameN-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6S)-6-[(2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CSC2=CC(=O)N(c3ccccc3)C2=O)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C60H104N2O10S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-40-44-53(64)61-49(55(66)50(63)43-39-34-32-30-28-16-14-12-10-8-6-4-2)46-71-60-58(69)57(68)56(67)51(72-60)47-73-52-45-54(65)62(59(52)70)48-41-37-36-38-42-48/h36-38,41-42,45,49-51,55-58,60,63,66-69H,3-35,39-40,43-44,46-47H2,1-2H3,(H,61,64)/t49-,50+,51+,55-,56-,57-,58+,60-/m0/s1
InChIKeyDTCBNHDWADIMRX-PNXVQAEMSA-N
XLogP12.68
TPSA186.09 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds47
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001045.56
LogP ≤ 512.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6S)-6-[(2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide with MolForge

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Related Compounds

N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[(2-amino-2-oxoethyl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]nonadecanamide
CID 176633529
N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-21-phenylhenicosanamide
CID 25134762
N-[(2S,3S,4R)-3,4-dihydroxy-14-phenyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]hexacosanamide
CID 153423637
N-[(2S,3S,4R)-1-[6-(acetamidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxytridecan-2-yl]undecanamide
CID 164706149
N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[(4-bromo-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide
CID 121337213
N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]tetradecanamide
CID 56629213
N-[(2R,3S,4S)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosanamide
CID 58619337
N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]pentacosanamide
CID 58609659
N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]tetracosanamide
CID 74391743
N-[3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]octadecanamide
CID 175230606
N-[(2R,3R)-3,4-dihydroxy-1-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]hexacosanamide
CID 174029271
N-[(2S)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]hexacosanamide
CID 67653475

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6S)-6-[(2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide?
The IUPAC name of N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6S)-6-[(2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide (CID 86581301) is N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6S)-6-[(2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide.
What is the SMILES notation for N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6S)-6-[(2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide?
The canonical SMILES for N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6S)-6-[(2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CSC2=CC(=O)N(c3ccccc3)C2=O)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC.
What is the InChIKey of N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6S)-6-[(2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide?
The InChIKey is DTCBNHDWADIMRX-PNXVQAEMSA-N. The full InChI is InChI=1S/C60H104N2O10S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-40-44-53(64)61-49(55(66)50(63)43-39-34-32-30-28-16-14-12-10-8-6-4-2)46-71-60-58(69)57(68)56(67)51(72-60)47-73-52-45-54(65)62(59(52)70)48-41-37-36-38-42-48/h36-38,41-42,45,49-51,55-58,60,63,66-69H,3-35,39-40,43-44,46-47H2,1-2H3,(H,61,64)/t49-,50+,51+,55-,56-,57-,58+,60-/m0/s1.
What are the key properties of N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6S)-6-[(2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide?
N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6S)-6-[(2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide has a molecular weight of 1045.56 g/mol, XLogP of 12.68, 47 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6S)-6-[(2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide is sourced from PubChem (CID 86581301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).