N-[(2R)-1-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-oxo-1-sulfanyl-3-(tetradecylamino)propan-2-yl]dodecanamide

C35H69N3O6S — CID 20842753

IUPACN-[(2R)-1-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-oxo-1-sulfanyl-3-(tetradecylamino)propan-2-yl]dodecanamide
SMILESCCCCCCCCCCCCCCNC(=O)[C@@H](NC(=O)CCCCCCCCCCC)C(S)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N
InChIInChI=1S/C35H69N3O6S/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-37-35(43)30(34(45)33-29(36)32(42)31(41)27(26-39)44-33)38-28(40)24-22-20-18-16-12-10-8-6-4-2/h27,29-34,39,41-42,45H,3-26,36H2,1-2H3,(H,37,43)(H,38,40)/t27-,29-,30+,31+,32-,33-,34?/m1/s1
InChIKeyNWVRVGPCBIKRLC-LKTZNNEPSA-N
MW660.02 g/mol
LogP5.32
Rot. Bonds28

About N-[(2R)-1-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-oxo-1-sulfanyl-3-(tetradecylamino)propan-2-yl]dodecanamide

N-[(2R)-1-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-oxo-1-sulfanyl-3-(tetradecylamino)propan-2-yl]dodecanamide (PubChem CID 20842753) has the molecular formula C35H69N3O6S and a molecular weight of 660.02 g/mol. Its IUPAC name is N-[(2R)-1-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-oxo-1-sulfanyl-3-(tetradecylamino)propan-2-yl]dodecanamide.

Molecular Properties

Compound NameN-[(2R)-1-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-oxo-1-sulfanyl-3-(tetradecylamino)propan-2-yl]dodecanamide
PubChem CID20842753
Molecular FormulaC35H69N3O6S
Molecular Weight660.02 g/mol
Exact Mass659.49
IUPAC NameN-[(2R)-1-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-oxo-1-sulfanyl-3-(tetradecylamino)propan-2-yl]dodecanamide
SMILESCCCCCCCCCCCCCCNC(=O)[C@@H](NC(=O)CCCCCCCCCCC)C(S)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N
InChIInChI=1S/C35H69N3O6S/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-37-35(43)30(34(45)33-29(36)32(42)31(41)27(26-39)44-33)38-28(40)24-22-20-18-16-12-10-8-6-4-2/h27,29-34,39,41-42,45H,3-26,36H2,1-2H3,(H,37,43)(H,38,40)/t27-,29-,30+,31+,32-,33-,34?/m1/s1
InChIKeyNWVRVGPCBIKRLC-LKTZNNEPSA-N
XLogP5.32
TPSA154.14 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500660.02
LogP ≤ 55.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-[(2R)-1-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-oxo-1-sulfanyl-3-(tetradecylamino)propan-2-yl]dodecanamide with MolForge

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Related Compounds

N-[(2S)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxo-1-(undecylamino)propan-2-yl]dodecanamide
CID 53350107
N-[6-[5-[(2S,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylamino]-6-oxohexyl]octanamide
CID 59928998
N-hexyl-2-hydroxy-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 134517851
N-[(2S)-1-(hexylamino)-1-oxo-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]octadecanamide
CID 10461492
N-[(2S)-1-oxo-1-(tetradecylamino)-3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]hexadecanamide
CID 90664187
N-[(2S)-1-oxo-1-(tetradecylamino)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]hexadecanamide
CID 101334752
[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-(dodecanoylamino)-3-methylbutanoate
CID 122203936
N-[(1S,2R,3R)-1,3-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadecan-2-yl]octadecanamide
CID 177166851
N-[1,3-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadecan-2-yl]tetracosanamide
CID 170325638
N-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-3-yl]decanamide
CID 155614587
1-[(2R,3S,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-dodecyl-1-tetradecylurea
CID 70386186
N-[2-hydroxy-1-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonadecan-4-yl]docosanamide
CID 54055972

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-oxo-1-sulfanyl-3-(tetradecylamino)propan-2-yl]dodecanamide?
The IUPAC name of N-[(2R)-1-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-oxo-1-sulfanyl-3-(tetradecylamino)propan-2-yl]dodecanamide (CID 20842753) is N-[(2R)-1-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-oxo-1-sulfanyl-3-(tetradecylamino)propan-2-yl]dodecanamide.
What is the SMILES notation for N-[(2R)-1-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-oxo-1-sulfanyl-3-(tetradecylamino)propan-2-yl]dodecanamide?
The canonical SMILES for N-[(2R)-1-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-oxo-1-sulfanyl-3-(tetradecylamino)propan-2-yl]dodecanamide is CCCCCCCCCCCCCCNC(=O)[C@@H](NC(=O)CCCCCCCCCCC)C(S)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N.
What is the InChIKey of N-[(2R)-1-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-oxo-1-sulfanyl-3-(tetradecylamino)propan-2-yl]dodecanamide?
The InChIKey is NWVRVGPCBIKRLC-LKTZNNEPSA-N. The full InChI is InChI=1S/C35H69N3O6S/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-37-35(43)30(34(45)33-29(36)32(42)31(41)27(26-39)44-33)38-28(40)24-22-20-18-16-12-10-8-6-4-2/h27,29-34,39,41-42,45H,3-26,36H2,1-2H3,(H,37,43)(H,38,40)/t27-,29-,30+,31+,32-,33-,34?/m1/s1.
What are the key properties of N-[(2R)-1-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-oxo-1-sulfanyl-3-(tetradecylamino)propan-2-yl]dodecanamide?
N-[(2R)-1-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-oxo-1-sulfanyl-3-(tetradecylamino)propan-2-yl]dodecanamide has a molecular weight of 660.02 g/mol, XLogP of 5.32, 28 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-oxo-1-sulfanyl-3-(tetradecylamino)propan-2-yl]dodecanamide is sourced from PubChem (CID 20842753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).