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

C33H67N3O5 — CID 70386186

IUPAC1-[(2R,3S,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-dodecyl-1-tetradecylurea
SMILESCCCCCCCCCCCCCCN(C(=O)NCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1N
InChIInChI=1S/C33H67N3O5/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-36(32-29(34)31(39)30(38)28(27-37)41-32)33(40)35-25-23-21-19-17-14-12-10-8-6-4-2/h28-32,37-39H,3-27,34H2,1-2H3,(H,35,40)/t28-,29+,30+,31-,32-/m1/s1
InChIKeyLFVPQQFBZWNHTA-UNKWROQRSA-N
MW585.92 g/mol
LogP6.39
Rot. Bonds26

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

1-[(2R,3S,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-dodecyl-1-tetradecylurea (PubChem CID 70386186) has the molecular formula C33H67N3O5 and a molecular weight of 585.92 g/mol. Its IUPAC name is 1-[(2R,3S,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-dodecyl-1-tetradecylurea.

Molecular Properties

Compound Name1-[(2R,3S,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-dodecyl-1-tetradecylurea
PubChem CID70386186
Molecular FormulaC33H67N3O5
Molecular Weight585.92 g/mol
Exact Mass585.51
IUPAC Name1-[(2R,3S,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-dodecyl-1-tetradecylurea
SMILESCCCCCCCCCCCCCCN(C(=O)NCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1N
InChIInChI=1S/C33H67N3O5/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-36(32-29(34)31(39)30(38)28(27-37)41-32)33(40)35-25-23-21-19-17-14-12-10-8-6-4-2/h28-32,37-39H,3-27,34H2,1-2H3,(H,35,40)/t28-,29+,30+,31-,32-/m1/s1
InChIKeyLFVPQQFBZWNHTA-UNKWROQRSA-N
XLogP6.39
TPSA128.28 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.92
LogP ≤ 56.39
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]-1-dodecyl-3-tetradecylurea
CID 70385678
1-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-dodecyl-3-octadecylurea
CID 54187015
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,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyltetradecanamide
CID 18633880
N-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyloctadecanamide
CID 18633866
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-octadecyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tetradecanamide
CID 13230943

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-dodecyl-1-tetradecylurea?
The IUPAC name of 1-[(2R,3S,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-dodecyl-1-tetradecylurea (CID 70386186) is 1-[(2R,3S,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-dodecyl-1-tetradecylurea.
What is the SMILES notation for 1-[(2R,3S,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-dodecyl-1-tetradecylurea?
The canonical SMILES for 1-[(2R,3S,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-dodecyl-1-tetradecylurea is CCCCCCCCCCCCCCN(C(=O)NCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1N.
What is the InChIKey of 1-[(2R,3S,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-dodecyl-1-tetradecylurea?
The InChIKey is LFVPQQFBZWNHTA-UNKWROQRSA-N. The full InChI is InChI=1S/C33H67N3O5/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-36(32-29(34)31(39)30(38)28(27-37)41-32)33(40)35-25-23-21-19-17-14-12-10-8-6-4-2/h28-32,37-39H,3-27,34H2,1-2H3,(H,35,40)/t28-,29+,30+,31-,32-/m1/s1.
What are the key properties of 1-[(2R,3S,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-dodecyl-1-tetradecylurea?
1-[(2R,3S,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-dodecyl-1-tetradecylurea has a molecular weight of 585.92 g/mol, XLogP of 6.39, 26 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-dodecyl-1-tetradecylurea is sourced from PubChem (CID 70386186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).