1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea

C35H70N2O19 — CID 167299354

IUPAC1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
SMILESCC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C35H70N2O19/c1-30(39)2-4-45-6-8-47-10-12-49-14-16-51-18-20-53-22-24-55-26-27-56-25-23-54-21-19-52-17-15-50-13-11-48-9-7-46-5-3-36-35(44)37-28-31(40)33(42)34(43)32(41)29-38/h31-34,38,40-43H,2-29H2,1H3,(H2,36,37,44)/t31-,32+,33+,34+/m0/s1
InChIKeySGKOLJROXOKODH-KRFMAMIKSA-N
MW822.94 g/mol
LogP-3.10
Rot. Bonds45

About 1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea

1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea (PubChem CID 167299354) has the molecular formula C35H70N2O19 and a molecular weight of 822.94 g/mol. Its IUPAC name is 1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea.

Molecular Properties

Compound Name1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
PubChem CID167299354
Molecular FormulaC35H70N2O19
Molecular Weight822.94 g/mol
Exact Mass822.46
IUPAC Name1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
SMILESCC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C35H70N2O19/c1-30(39)2-4-45-6-8-47-10-12-49-14-16-51-18-20-53-22-24-55-26-27-56-25-23-54-21-19-52-17-15-50-13-11-48-9-7-46-5-3-36-35(44)37-28-31(40)33(42)34(43)32(41)29-38/h31-34,38,40-43H,2-29H2,1H3,(H2,36,37,44)/t31-,32+,33+,34+/m0/s1
InChIKeySGKOLJROXOKODH-KRFMAMIKSA-N
XLogP-3.10
TPSA270.11 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds45
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.94
LogP ≤ 5-3.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea with MolForge

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Related Compounds

(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-N-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethyl]-N'-[2-[2-[2-[2-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]hexyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]hexanediamide
CID 175634239
5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide
CID 155426705
ethane;2-methyl-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]propanamide
CID 176578249
ethane;5-oxo-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide
CID 171849271
N-[2-(2-hydroxyethoxy)ethyl]-3-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanamide
CID 88581795
ethane;4-oxo-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]pentanamide
CID 145408337
2-(3-oxobutoxy)ethylurea
CID 176664573
4-[2-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 170145054
4-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 90086925
4-[2-[2-(methylamino)ethoxy]ethoxy]butan-2-one
CID 59450621
N-[2-(3-oxobutoxy)ethyl]propanamide
CID 170259518
2-methyl-N-[2-[2-[2-(2-methylpropylcarbamoylamino)ethoxy]ethoxy]ethyl]propanamide
CID 138727149

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?
The IUPAC name of 1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea (CID 167299354) is 1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea.
What is the SMILES notation for 1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?
The canonical SMILES for 1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea is CC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?
The InChIKey is SGKOLJROXOKODH-KRFMAMIKSA-N. The full InChI is InChI=1S/C35H70N2O19/c1-30(39)2-4-45-6-8-47-10-12-49-14-16-51-18-20-53-22-24-55-26-27-56-25-23-54-21-19-52-17-15-50-13-11-48-9-7-46-5-3-36-35(44)37-28-31(40)33(42)34(43)32(41)29-38/h31-34,38,40-43H,2-29H2,1H3,(H2,36,37,44)/t31-,32+,33+,34+/m0/s1.
What are the key properties of 1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?
1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea has a molecular weight of 822.94 g/mol, XLogP of -3.10, 45 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea is sourced from PubChem (CID 167299354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).