(2S,3R,4S,5R)-N-(11-aminoundecyl)-2,3,4,5-tetrahydroxy-N'-pentylhexanediamide

C22H45N3O6 — CID 157386575

IUPAC(2S,3R,4S,5R)-N-(11-aminoundecyl)-2,3,4,5-tetrahydroxy-N'-pentylhexanediamide
SMILESCCCCCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)NCCCCCCCCCCCN
InChIInChI=1S/C22H45N3O6/c1-2-3-12-15-24-21(30)19(28)17(26)18(27)20(29)22(31)25-16-13-10-8-6-4-5-7-9-11-14-23/h17-20,26-29H,2-16,23H2,1H3,(H,24,30)(H,25,31)/t17-,18+,19+,20-/m0/s1
InChIKeyYGDJASQVPCAGON-NMLBUPMWSA-N
MW447.62 g/mol
LogP0.32
Rot. Bonds20

About (2S,3R,4S,5R)-N-(11-aminoundecyl)-2,3,4,5-tetrahydroxy-N'-pentylhexanediamide

(2S,3R,4S,5R)-N-(11-aminoundecyl)-2,3,4,5-tetrahydroxy-N'-pentylhexanediamide (PubChem CID 157386575) has the molecular formula C22H45N3O6 and a molecular weight of 447.62 g/mol. Its IUPAC name is (2S,3R,4S,5R)-N-(11-aminoundecyl)-2,3,4,5-tetrahydroxy-N'-pentylhexanediamide.

Molecular Properties

Compound Name(2S,3R,4S,5R)-N-(11-aminoundecyl)-2,3,4,5-tetrahydroxy-N'-pentylhexanediamide
PubChem CID157386575
Molecular FormulaC22H45N3O6
Molecular Weight447.62 g/mol
Exact Mass447.33
IUPAC Name(2S,3R,4S,5R)-N-(11-aminoundecyl)-2,3,4,5-tetrahydroxy-N'-pentylhexanediamide
SMILESCCCCCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)NCCCCCCCCCCCN
InChIInChI=1S/C22H45N3O6/c1-2-3-12-15-24-21(30)19(28)17(26)18(27)20(29)22(31)25-16-13-10-8-6-4-5-7-9-11-14-23/h17-20,26-29H,2-16,23H2,1H3,(H,24,30)(H,25,31)/t17-,18+,19+,20-/m0/s1
InChIKeyYGDJASQVPCAGON-NMLBUPMWSA-N
XLogP0.32
TPSA165.14 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.62
LogP ≤ 50.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5R)-N-(11-aminoundecyl)-2,3,4,5-tetrahydroxy-N'-pentylhexanediamide with MolForge

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Related Compounds

methyl (2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-(5-aminopentylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 158005955
2,3,4,5-tetrahydroxy-6-(nonylamino)-6-oxohexanoic acid
CID 138523374
(2R,3S,4S,5S)-6-(4-aminobutylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 10564681
(2R,3S,4R,5R)-N-(5-aminopentyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 102510568
(2R,3R)-N,N'-dihexyl-2,3-dihydroxybutanediamide
CID 11392932
(2S,4S,5R)-N-(4-aminobutyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 89146863
(2S,3S)-3-amino-2-hydroxy-N-octylbutanamide
CID 141156692
N-(4-aminobutyl)-2,3,4,5,6,7,8-heptahydroxyoctanamide
CID 88861881
1-(4-aminobutyl)-3-[4-(hexadecylcarbamoylamino)butyl]urea
CID 101384576
(2R,3S,4S)-2,3,4,5-tetrahydroxy-N-octylpentanamide
CID 175982166
N-(2-aminoethyl)-2,3,4,5-tetrahydroxy-N'-propylhexanediamide
CID 91190770
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CID 10595298

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-N-(11-aminoundecyl)-2,3,4,5-tetrahydroxy-N'-pentylhexanediamide?
The IUPAC name of (2S,3R,4S,5R)-N-(11-aminoundecyl)-2,3,4,5-tetrahydroxy-N'-pentylhexanediamide (CID 157386575) is (2S,3R,4S,5R)-N-(11-aminoundecyl)-2,3,4,5-tetrahydroxy-N'-pentylhexanediamide.
What is the SMILES notation for (2S,3R,4S,5R)-N-(11-aminoundecyl)-2,3,4,5-tetrahydroxy-N'-pentylhexanediamide?
The canonical SMILES for (2S,3R,4S,5R)-N-(11-aminoundecyl)-2,3,4,5-tetrahydroxy-N'-pentylhexanediamide is CCCCCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)NCCCCCCCCCCCN.
What is the InChIKey of (2S,3R,4S,5R)-N-(11-aminoundecyl)-2,3,4,5-tetrahydroxy-N'-pentylhexanediamide?
The InChIKey is YGDJASQVPCAGON-NMLBUPMWSA-N. The full InChI is InChI=1S/C22H45N3O6/c1-2-3-12-15-24-21(30)19(28)17(26)18(27)20(29)22(31)25-16-13-10-8-6-4-5-7-9-11-14-23/h17-20,26-29H,2-16,23H2,1H3,(H,24,30)(H,25,31)/t17-,18+,19+,20-/m0/s1.
What are the key properties of (2S,3R,4S,5R)-N-(11-aminoundecyl)-2,3,4,5-tetrahydroxy-N'-pentylhexanediamide?
(2S,3R,4S,5R)-N-(11-aminoundecyl)-2,3,4,5-tetrahydroxy-N'-pentylhexanediamide has a molecular weight of 447.62 g/mol, XLogP of 0.32, 20 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-N-(11-aminoundecyl)-2,3,4,5-tetrahydroxy-N'-pentylhexanediamide is sourced from PubChem (CID 157386575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).