1-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-dodecyl-3-octadecylurea

C37H75N3O5 — CID 54187015

IUPAC1-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-dodecyl-3-octadecylurea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)N(CCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N
InChIInChI=1S/C37H75N3O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-39-37(44)40(30-28-26-24-22-14-12-10-8-6-4-2)36-33(38)35(43)34(42)32(31-41)45-36/h32-36,41-43H,3-31,38H2,1-2H3,(H,39,44)/t32-,33-,34+,35-,36-/m1/s1
InChIKeyPFUDNRHYAMLTKY-SQGINLDNSA-N
MW642.02 g/mol
LogP7.95
Rot. Bonds30

About 1-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-dodecyl-3-octadecylurea

1-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-dodecyl-3-octadecylurea (PubChem CID 54187015) has the molecular formula C37H75N3O5 and a molecular weight of 642.02 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-dodecyl-3-octadecylurea.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-dodecyl-3-octadecylurea
PubChem CID54187015
Molecular FormulaC37H75N3O5
Molecular Weight642.02 g/mol
Exact Mass641.57
IUPAC Name1-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-dodecyl-3-octadecylurea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)N(CCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N
InChIInChI=1S/C37H75N3O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-39-37(44)40(30-28-26-24-22-14-12-10-8-6-4-2)36-33(38)35(43)34(42)32(31-41)45-36/h32-36,41-43H,3-31,38H2,1-2H3,(H,39,44)/t32-,33-,34+,35-,36-/m1/s1
InChIKeyPFUDNRHYAMLTKY-SQGINLDNSA-N
XLogP7.95
TPSA128.28 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.02
LogP ≤ 57.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3S,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-dodecyl-1-tetradecylurea
CID 70386186
1-[(2R,3S,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-dodecyl-3-tetradecylurea
CID 70385678
1-octadecyl-3-tetradecyl-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 54458380
N-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyloctadecanamide
CID 18633866
N-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyltetradecanamide
CID 18633880
N-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-hexadecylhexadecanamide
CID 151936284
N-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyltetradecanamide
CID 18633872
(2S)-2-amino-N-[(2R,3R,4R,5S,6R)-2-[dodecylcarbamoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide
CID 18633982
octadecyl N-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-tetradecylcarbamate
CID 67919390
3-(2-chloroethyl)-1-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1-pentylurea
CID 54543219
N-octadecyl-N-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]dodecanamide
CID 13230937
N-dodecyl-N-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadecanamide
CID 70444988

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-dodecyl-3-octadecylurea?
The IUPAC name of 1-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-dodecyl-3-octadecylurea (CID 54187015) is 1-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-dodecyl-3-octadecylurea.
What is the SMILES notation for 1-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-dodecyl-3-octadecylurea?
The canonical SMILES for 1-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-dodecyl-3-octadecylurea is CCCCCCCCCCCCCCCCCCNC(=O)N(CCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N.
What is the InChIKey of 1-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-dodecyl-3-octadecylurea?
The InChIKey is PFUDNRHYAMLTKY-SQGINLDNSA-N. The full InChI is InChI=1S/C37H75N3O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-39-37(44)40(30-28-26-24-22-14-12-10-8-6-4-2)36-33(38)35(43)34(42)32(31-41)45-36/h32-36,41-43H,3-31,38H2,1-2H3,(H,39,44)/t32-,33-,34+,35-,36-/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-dodecyl-3-octadecylurea?
1-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-dodecyl-3-octadecylurea has a molecular weight of 642.02 g/mol, XLogP of 7.95, 30 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-dodecyl-3-octadecylurea is sourced from PubChem (CID 54187015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).