N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(7-isocyano-7,8-dimethyl-4-oxononoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-7-oxooctoxy]oxan-3-yl]acetamide

C50H92N2O20 — CID 158972009

IUPACN-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(7-isocyano-7,8-dimethyl-4-oxononoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-7-oxooctoxy]oxan-3-yl]acetamide
SMILES[C-]#[N+]C(C)(CCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)CCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)C(C)C
InChIInChI=1S/C50H92N2O20/c1-41(2)50(4,51-5)14-13-43(55)12-10-15-59-17-18-60-19-20-61-21-22-62-23-24-63-25-26-64-27-28-65-29-30-66-31-32-67-33-34-68-35-36-69-37-38-70-40-44(56)11-8-6-7-9-16-71-49-46(52-42(3)54)48(58)47(57)45(39-53)72-49/h41,45-49,53,57-58H,6-40H2,1-4H3,(H,52,54)/t45-,46-,47+,48-,49-,50?/m1/s1
InChIKeyVXBCGBJXVLESFV-CPOOCLCJSA-N
MW1041.28 g/mol
LogP2.13
Rot. Bonds53

About N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(7-isocyano-7,8-dimethyl-4-oxononoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-7-oxooctoxy]oxan-3-yl]acetamide

N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(7-isocyano-7,8-dimethyl-4-oxononoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-7-oxooctoxy]oxan-3-yl]acetamide (PubChem CID 158972009) has the molecular formula C50H92N2O20 and a molecular weight of 1041.28 g/mol. Its IUPAC name is N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(7-isocyano-7,8-dimethyl-4-oxononoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-7-oxooctoxy]oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(7-isocyano-7,8-dimethyl-4-oxononoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-7-oxooctoxy]oxan-3-yl]acetamide
PubChem CID158972009
Molecular FormulaC50H92N2O20
Molecular Weight1041.28 g/mol
Exact Mass1040.62
IUPAC NameN-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(7-isocyano-7,8-dimethyl-4-oxononoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-7-oxooctoxy]oxan-3-yl]acetamide
SMILES[C-]#[N+]C(C)(CCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)CCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)C(C)C
InChIInChI=1S/C50H92N2O20/c1-41(2)50(4,51-5)14-13-43(55)12-10-15-59-17-18-60-19-20-61-21-22-62-23-24-63-25-26-64-27-28-65-29-30-66-31-32-67-33-34-68-35-36-69-37-38-70-40-44(56)11-8-6-7-9-16-71-49-46(52-42(3)54)48(58)47(57)45(39-53)72-49/h41,45-49,53,57-58H,6-40H2,1-4H3,(H,52,54)/t45-,46-,47+,48-,49-,50?/m1/s1
InChIKeyVXBCGBJXVLESFV-CPOOCLCJSA-N
XLogP2.13
TPSA257.51 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds53
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001041.28
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(7-isocyano-7,8-dimethyl-4-oxononoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-7-oxooctoxy]oxan-3-yl]acetamide with MolForge

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Related Compounds

N-[(2R,3R,4R,5R,6S)-4,5,6-trihydroxy-2-[8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(7-isocyano-7,8-dimethyl-4-oxononoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-7-oxooctoxy]oxan-3-yl]acetamide
CID 161036288
N,N'-bis[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethyl]-4-[3-[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethylamino]-3-oxopropyl]-4-[3-[2-[5-[2-[5-[2-(7-isocyano-7,8-dimethyl-4-oxononoxy)ethoxy]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]-2-oxopropyl]heptanediamide
CID 159632310
N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[2-[2-[2-(10-sulfanyldecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide
CID 88559411
N-[(2R,4R,5R)-2-[(2R,4S,5S)-2-[6-(2-heptadecoxyethoxy)-5-oxohexoxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 123773643
N-[(2R,3S,6R)-6-[5-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxy]-2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxymethyl]-2-methylpropoxy]pentoxy]-2,3-dihydroxy-4-(hydroxymethyl)cyclohexyl]acetamide
CID 162472455
N-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-sulfanylpentoxy)oxan-3-yl]acetamide
CID 88953091
N-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-methylpropyl]-5-(2-hydroxyethoxy)pentanamide
CID 126718517
N-[2-[13-[2-[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecyl]-propan-2-ylamino]ethoxy]-5,11-dioxotridecoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 163922444
N-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]-3-(2,2-dimethylpropoxy)propanamide
CID 164838795
3-[2-[[11-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxoundecoxy]methyl]-2-[[7-[3-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]-3-oxoheptoxy]methyl]-4-methylpentoxy]-N-[7-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxoheptyl]propanamide
CID 159474651
N-[4-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butyl]-5-[4-[2-[4-[4-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butylamino]-4-oxobutoxy]ethyl]-6-[3-[5-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]pentylamino]-3-oxopropoxy]-4-(propan-2-ylamino)hexoxy]pentanamide
CID 165380192
10-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[6-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-3-oxohexyl]-4-[(9-methoxy-5-oxononanoyl)amino]-7-oxodecanamide
CID 157076861

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(7-isocyano-7,8-dimethyl-4-oxononoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-7-oxooctoxy]oxan-3-yl]acetamide?
The IUPAC name of N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(7-isocyano-7,8-dimethyl-4-oxononoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-7-oxooctoxy]oxan-3-yl]acetamide (CID 158972009) is N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(7-isocyano-7,8-dimethyl-4-oxononoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-7-oxooctoxy]oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(7-isocyano-7,8-dimethyl-4-oxononoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-7-oxooctoxy]oxan-3-yl]acetamide?
The canonical SMILES for N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(7-isocyano-7,8-dimethyl-4-oxononoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-7-oxooctoxy]oxan-3-yl]acetamide is [C-]#[N+]C(C)(CCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)CCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)C(C)C.
What is the InChIKey of N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(7-isocyano-7,8-dimethyl-4-oxononoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-7-oxooctoxy]oxan-3-yl]acetamide?
The InChIKey is VXBCGBJXVLESFV-CPOOCLCJSA-N. The full InChI is InChI=1S/C50H92N2O20/c1-41(2)50(4,51-5)14-13-43(55)12-10-15-59-17-18-60-19-20-61-21-22-62-23-24-63-25-26-64-27-28-65-29-30-66-31-32-67-33-34-68-35-36-69-37-38-70-40-44(56)11-8-6-7-9-16-71-49-46(52-42(3)54)48(58)47(57)45(39-53)72-49/h41,45-49,53,57-58H,6-40H2,1-4H3,(H,52,54)/t45-,46-,47+,48-,49-,50?/m1/s1.
What are the key properties of N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(7-isocyano-7,8-dimethyl-4-oxononoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-7-oxooctoxy]oxan-3-yl]acetamide?
N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(7-isocyano-7,8-dimethyl-4-oxononoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-7-oxooctoxy]oxan-3-yl]acetamide has a molecular weight of 1041.28 g/mol, XLogP of 2.13, 53 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(7-isocyano-7,8-dimethyl-4-oxononoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-7-oxooctoxy]oxan-3-yl]acetamide is sourced from PubChem (CID 158972009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).