N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyldodecanamide

C41H81N3O6 — CID 3081035

IUPACN-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyldodecanamide
SMILESCCCCCCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C41H81N3O6/c1-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-44(35(46)30-28-26-24-22-14-12-10-8-6-2)41-37(43-40(49)36(42)33(3)4)39(48)38(47)34(32-45)50-41/h33-34,36-39,41,45,47-48H,5-32,42H2,1-4H3,(H,43,49)/t34-,36+,37-,38-,39-,41-/m1/s1
InChIKeyGXERNIKGQVAWMB-YAUDAOCLSA-N
MW712.11 g/mol
LogP7.90
Rot. Bonds32

About N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyldodecanamide

N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyldodecanamide (PubChem CID 3081035) has the molecular formula C41H81N3O6 and a molecular weight of 712.11 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyldodecanamide.

Molecular Properties

Compound NameN-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyldodecanamide
PubChem CID3081035
Molecular FormulaC41H81N3O6
Molecular Weight712.11 g/mol
Exact Mass711.61
IUPAC NameN-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyldodecanamide
SMILESCCCCCCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C41H81N3O6/c1-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-44(35(46)30-28-26-24-22-14-12-10-8-6-2)41-37(43-40(49)36(42)33(3)4)39(48)38(47)34(32-45)50-41/h33-34,36-39,41,45,47-48H,5-32,42H2,1-4H3,(H,43,49)/t34-,36+,37-,38-,39-,41-/m1/s1
InChIKeyGXERNIKGQVAWMB-YAUDAOCLSA-N
XLogP7.90
TPSA145.35 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.11
LogP ≤ 57.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyldodecanamide?
The IUPAC name of N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyldodecanamide (CID 3081035) is N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyldodecanamide.
What is the SMILES notation for N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyldodecanamide?
The canonical SMILES for N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyldodecanamide is CCCCCCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)[C@@H](N)C(C)C.
What is the InChIKey of N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyldodecanamide?
The InChIKey is GXERNIKGQVAWMB-YAUDAOCLSA-N. The full InChI is InChI=1S/C41H81N3O6/c1-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-44(35(46)30-28-26-24-22-14-12-10-8-6-2)41-37(43-40(49)36(42)33(3)4)39(48)38(47)34(32-45)50-41/h33-34,36-39,41,45,47-48H,5-32,42H2,1-4H3,(H,43,49)/t34-,36+,37-,38-,39-,41-/m1/s1.
What are the key properties of N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyldodecanamide?
N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyldodecanamide has a molecular weight of 712.11 g/mol, XLogP of 7.90, 32 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyldodecanamide is sourced from PubChem (CID 3081035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).