2,2-dioctyl-N,N'-bis[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]propanediamide

C31H62N2O12 — CID 11331247

IUPAC2,2-dioctyl-N,N'-bis[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]propanediamide
SMILESCCCCCCCCC(CCCCCCCC)(C(=O)NC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)C(=O)NC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C31H62N2O12/c1-3-5-7-9-11-13-15-31(16-14-12-10-8-6-4-2,29(44)32-17-21(36)25(40)27(42)23(38)19-34)30(45)33-18-22(37)26(41)28(43)24(39)20-35/h21-28,34-43H,3-20H2,1-2H3,(H,32,44)(H,33,45)/t21-,22-,23-,24-,25+,26+,27+,28+/m1/s1
InChIKeyASRJIXYCRVQUEN-MAILWWMQSA-N
MW654.84 g/mol
LogP-1.42
Rot. Bonds28

About 2,2-dioctyl-N,N'-bis[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]propanediamide

2,2-dioctyl-N,N'-bis[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]propanediamide (PubChem CID 11331247) has the molecular formula C31H62N2O12 and a molecular weight of 654.84 g/mol. Its IUPAC name is 2,2-dioctyl-N,N'-bis[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]propanediamide.

Molecular Properties

Compound Name2,2-dioctyl-N,N'-bis[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]propanediamide
PubChem CID11331247
Molecular FormulaC31H62N2O12
Molecular Weight654.84 g/mol
Exact Mass654.43
IUPAC Name2,2-dioctyl-N,N'-bis[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]propanediamide
SMILESCCCCCCCCC(CCCCCCCC)(C(=O)NC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)C(=O)NC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C31H62N2O12/c1-3-5-7-9-11-13-15-31(16-14-12-10-8-6-4-2,29(44)32-17-21(36)25(40)27(42)23(38)19-34)30(45)33-18-22(37)26(41)28(43)24(39)20-35/h21-28,34-43H,3-20H2,1-2H3,(H,32,44)(H,33,45)/t21-,22-,23-,24-,25+,26+,27+,28+/m1/s1
InChIKeyASRJIXYCRVQUEN-MAILWWMQSA-N
XLogP-1.42
TPSA260.50 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500654.84
LogP ≤ 5-1.42
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2,2-dioctyl-N,N'-bis[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]propanediamide with MolForge

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Related Compounds

N-[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]dodecanamide
CID 101193409
5-hydroxy-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]dodecanamide
CID 11079412
hexane;hexane-1,2,3,4,5,6-hexol
CID 88787528
(2R)-2-hydroxy-N-methyl-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]undecanamide
CID 172726699
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-hexadecyl-2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]octadecanoate
CID 88668429
(2R,3R,4R,5S)-6-(hexylamino)hexane-1,2,3,4,5-pentol;6-(hexylamino)hexane-1,2,3,4,5-pentol
CID 159342301
(2R,3R,4R,5R)-6-(tetradecylamino)hexane-1,2,3,4,5-pentol
CID 154326806
(2-decyl-1-deuteriotetradecyl) N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamate
CID 57062355
(2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]tetracosanoic acid
CID 123720065
hexane-1,2,3,4,5,6-hexol;octacosan-1-ol
CID 174529828
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;tetradecanoic acid
CID 122611223
(2R,3S,4S)-2,3,4,5-tetrahydroxy-N-octylpentanamide
CID 175982166

Frequently Asked Questions

What is the IUPAC name of 2,2-dioctyl-N,N'-bis[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]propanediamide?
The IUPAC name of 2,2-dioctyl-N,N'-bis[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]propanediamide (CID 11331247) is 2,2-dioctyl-N,N'-bis[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]propanediamide.
What is the SMILES notation for 2,2-dioctyl-N,N'-bis[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]propanediamide?
The canonical SMILES for 2,2-dioctyl-N,N'-bis[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]propanediamide is CCCCCCCCC(CCCCCCCC)(C(=O)NC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)C(=O)NC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of 2,2-dioctyl-N,N'-bis[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]propanediamide?
The InChIKey is ASRJIXYCRVQUEN-MAILWWMQSA-N. The full InChI is InChI=1S/C31H62N2O12/c1-3-5-7-9-11-13-15-31(16-14-12-10-8-6-4-2,29(44)32-17-21(36)25(40)27(42)23(38)19-34)30(45)33-18-22(37)26(41)28(43)24(39)20-35/h21-28,34-43H,3-20H2,1-2H3,(H,32,44)(H,33,45)/t21-,22-,23-,24-,25+,26+,27+,28+/m1/s1.
What are the key properties of 2,2-dioctyl-N,N'-bis[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]propanediamide?
2,2-dioctyl-N,N'-bis[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]propanediamide has a molecular weight of 654.84 g/mol, XLogP of -1.42, 28 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dioctyl-N,N'-bis[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]propanediamide is sourced from PubChem (CID 11331247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).