N,N'-bis[[(4R,5S)-5-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dioctylpropanediamide

C43H78N2O12 — CID 11262915

IUPACN,N'-bis[[(4R,5S)-5-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dioctylpropanediamide
SMILESCCCCCCCCC(CCCCCCCC)(C(=O)NC[C@H]1OC(C)(C)O[C@@H]1[C@@H]1OC(C)(C)O[C@H]1CO)C(=O)NC[C@H]1OC(C)(C)O[C@@H]1[C@@H]1OC(C)(C)O[C@H]1CO
InChIInChI=1S/C43H78N2O12/c1-11-13-15-17-19-21-23-43(24-22-20-18-16-14-12-2,37(48)44-25-29-33(54-39(3,4)50-29)35-31(27-46)52-41(7,8)56-35)38(49)45-26-30-34(55-40(5,6)51-30)36-32(28-47)53-42(9,10)57-36/h29-36,46-47H,11-28H2,1-10H3,(H,44,48)(H,45,49)/t29-,30-,31+,32+,33+,34+,35-,36-/m1/s1
InChIKeyHROFKJSJBUHXJD-QQWKDDOISA-N
MW815.10 g/mol
LogP5.77
Rot. Bonds24

About N,N'-bis[[(4R,5S)-5-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dioctylpropanediamide

N,N'-bis[[(4R,5S)-5-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dioctylpropanediamide (PubChem CID 11262915) has the molecular formula C43H78N2O12 and a molecular weight of 815.10 g/mol. Its IUPAC name is N,N'-bis[[(4R,5S)-5-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dioctylpropanediamide.

Molecular Properties

Compound NameN,N'-bis[[(4R,5S)-5-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dioctylpropanediamide
PubChem CID11262915
Molecular FormulaC43H78N2O12
Molecular Weight815.10 g/mol
Exact Mass814.56
IUPAC NameN,N'-bis[[(4R,5S)-5-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dioctylpropanediamide
SMILESCCCCCCCCC(CCCCCCCC)(C(=O)NC[C@H]1OC(C)(C)O[C@@H]1[C@@H]1OC(C)(C)O[C@H]1CO)C(=O)NC[C@H]1OC(C)(C)O[C@@H]1[C@@H]1OC(C)(C)O[C@H]1CO
InChIInChI=1S/C43H78N2O12/c1-11-13-15-17-19-21-23-43(24-22-20-18-16-14-12-2,37(48)44-25-29-33(54-39(3,4)50-29)35-31(27-46)52-41(7,8)56-35)38(49)45-26-30-34(55-40(5,6)51-30)36-32(28-47)53-42(9,10)57-36/h29-36,46-47H,11-28H2,1-10H3,(H,44,48)(H,45,49)/t29-,30-,31+,32+,33+,34+,35-,36-/m1/s1
InChIKeyHROFKJSJBUHXJD-QQWKDDOISA-N
XLogP5.77
TPSA172.50 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.10
LogP ≤ 55.77
H-Bond Donors ≤ 54
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'}

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Related Compounds

[(4R,5S)-2,2-dimethyl-5-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]methanol
CID 22887044
2,2,2-trichloro-N-[(1R)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]acetamide
CID 71812943
[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 785244
2,2-dimethyl-4,5-dioctyl-1,3-dioxolane
CID 18920475
(4R,5S)-5-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-propyl-1,3-oxazolidin-2-one
CID 46237106
(4R,5S)-5-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-propyl-1,3-oxazolidin-2-one
CID 46236991
[(4S,5S)-5-[(Z)-heptadec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 177473200
2,2-dioctyl-N,N'-bis[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]propanediamide
CID 11331247
(4R,5R)-N-(3-aminopropyl)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxamide
CID 11817129
methyl 2-[(3aR,4R,6R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
CID 10868575
tert-butyl (2R)-2-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1-carboxylate
CID 10923727
N-[3-[2-[(2,2-dimethyloctadecanoylamino)methyl]pyrrolidin-1-yl]-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide
CID 19893448

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[[(4R,5S)-5-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dioctylpropanediamide?
The IUPAC name of N,N'-bis[[(4R,5S)-5-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dioctylpropanediamide (CID 11262915) is N,N'-bis[[(4R,5S)-5-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dioctylpropanediamide.
What is the SMILES notation for N,N'-bis[[(4R,5S)-5-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dioctylpropanediamide?
The canonical SMILES for N,N'-bis[[(4R,5S)-5-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dioctylpropanediamide is CCCCCCCCC(CCCCCCCC)(C(=O)NC[C@H]1OC(C)(C)O[C@@H]1[C@@H]1OC(C)(C)O[C@H]1CO)C(=O)NC[C@H]1OC(C)(C)O[C@@H]1[C@@H]1OC(C)(C)O[C@H]1CO.
What is the InChIKey of N,N'-bis[[(4R,5S)-5-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dioctylpropanediamide?
The InChIKey is HROFKJSJBUHXJD-QQWKDDOISA-N. The full InChI is InChI=1S/C43H78N2O12/c1-11-13-15-17-19-21-23-43(24-22-20-18-16-14-12-2,37(48)44-25-29-33(54-39(3,4)50-29)35-31(27-46)52-41(7,8)56-35)38(49)45-26-30-34(55-40(5,6)51-30)36-32(28-47)53-42(9,10)57-36/h29-36,46-47H,11-28H2,1-10H3,(H,44,48)(H,45,49)/t29-,30-,31+,32+,33+,34+,35-,36-/m1/s1.
What are the key properties of N,N'-bis[[(4R,5S)-5-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dioctylpropanediamide?
N,N'-bis[[(4R,5S)-5-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dioctylpropanediamide has a molecular weight of 815.10 g/mol, XLogP of 5.77, 24 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[[(4R,5S)-5-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dioctylpropanediamide is sourced from PubChem (CID 11262915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).