N'-[1,3-bis[3-[12-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]-2-[[3-[12-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(6-methoxyhexyl)pentanediamide;2-methylpropane

C86H165N5O24 — CID 160527107

IUPACN'-[1,3-bis[3-[12-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]-2-[[3-[12-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(6-methoxyhexyl)pentanediamide;2-methylpropane
SMILESCC(C)C.COCCCCCCNC(=O)CCCC(=O)NC(COCCC(=O)NCCCCCCCCCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)(COCCC(=O)NCCCCCCCCCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)COCCC(=O)NCCCCCCCCCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C
InChIInChI=1S/C82H155N5O24.C4H10/c1-62-73(96)76(99)65(56-88)109-79(62)106-50-36-27-20-14-8-5-11-17-23-31-46-84-69(92)42-53-103-59-82(87-72(95)41-39-40-68(91)83-45-34-26-30-35-49-102-4,60-104-54-43-70(93)85-47-32-24-18-12-6-9-15-21-28-37-51-107-80-63(2)74(97)77(100)66(57-89)110-80)61-105-55-44-71(94)86-48-33-25-19-13-7-10-16-22-29-38-52-108-81-64(3)75(98)78(101)67(58-90)111-81;1-4(2)3/h62-67,73-81,88-90,96-101H,5-61H2,1-4H3,(H,83,91)(H,84,92)(H,85,93)(H,86,94)(H,87,95);4H,1-3H3/t62?,63?,64?,65?,66?,67?,73-,74-,75-,76+,77+,78+,79-,80-,81-,82?;/m1./s1
InChIKeyQVAXZKCEJWQMNV-AJVVPSLFSA-N
MW1653.28 g/mol
LogP8.54
Rot. Bonds72

About N'-[1,3-bis[3-[12-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]-2-[[3-[12-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(6-methoxyhexyl)pentanediamide;2-methylpropane

N'-[1,3-bis[3-[12-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]-2-[[3-[12-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(6-methoxyhexyl)pentanediamide;2-methylpropane (PubChem CID 160527107) has the molecular formula C86H165N5O24 and a molecular weight of 1653.28 g/mol. Its IUPAC name is N'-[1,3-bis[3-[12-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]-2-[[3-[12-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(6-methoxyhexyl)pentanediamide;2-methylpropane.

Molecular Properties

Compound NameN'-[1,3-bis[3-[12-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]-2-[[3-[12-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(6-methoxyhexyl)pentanediamide;2-methylpropane
PubChem CID160527107
Molecular FormulaC86H165N5O24
Molecular Weight1653.28 g/mol
Exact Mass1652.18
IUPAC NameN'-[1,3-bis[3-[12-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]-2-[[3-[12-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(6-methoxyhexyl)pentanediamide;2-methylpropane
SMILESCC(C)C.COCCCCCCNC(=O)CCCC(=O)NC(COCCC(=O)NCCCCCCCCCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)(COCCC(=O)NCCCCCCCCCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)COCCC(=O)NCCCCCCCCCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C
InChIInChI=1S/C82H155N5O24.C4H10/c1-62-73(96)76(99)65(56-88)109-79(62)106-50-36-27-20-14-8-5-11-17-23-31-46-84-69(92)42-53-103-59-82(87-72(95)41-39-40-68(91)83-45-34-26-30-35-49-102-4,60-104-54-43-70(93)85-47-32-24-18-12-6-9-15-21-28-37-51-107-80-63(2)74(97)77(100)66(57-89)110-80)61-105-55-44-71(94)86-48-33-25-19-13-7-10-16-22-29-38-52-108-81-64(3)75(98)78(101)67(58-90)111-81;1-4(2)3/h62-67,73-81,88-90,96-101H,5-61H2,1-4H3,(H,83,91)(H,84,92)(H,85,93)(H,86,94)(H,87,95);4H,1-3H3/t62?,63?,64?,65?,66?,67?,73-,74-,75-,76+,77+,78+,79-,80-,81-,82?;/m1./s1
InChIKeyQVAXZKCEJWQMNV-AJVVPSLFSA-N
XLogP8.54
TPSA419.87 Ų
H-Bond Donors14
H-Bond Acceptors24
Rotatable Bonds72
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001653.28
LogP ≤ 58.54
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze N'-[1,3-bis[3-[12-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]-2-[[3-[12-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(6-methoxyhexyl)pentanediamide;2-methylpropane with MolForge

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Related Compounds

N-[1,3-bis[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]-6-methyl-5-oxoheptanamide
CID 118053742
N'-[1,3-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(6-methoxyhexyl)propanediamide
CID 118055663
6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-(6-methoxyhexyl)hexanamide;2-methylpropane
CID 158564821
6-aminohexyl methyl hydrogen phosphate;N'-[1,3-bis[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(6-methoxyhexyl)pentanediamide;ethane
CID 158207147
N'-[1-[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]propan-2-yl]-N-(6-methoxyhexyl)pentanediamide
CID 158144225
6-aminohexyl methyl hydrogen phosphate;N'-[1,3-bis[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(6-methoxyhexyl)pentanediamide;ethane;methane
CID 159878429
2-[7-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]-2-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]-7-oxoheptoxy]ethyl N-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropyl]carbamate
CID 118055664
3-[2,2-bis[[3-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]-3-methylbutoxy]-N-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecyl]propanamide
CID 170429823
N-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropyl]-3-[3-[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]-2-(propan-2-ylamino)propoxy]propanamide
CID 118053700
N'-[1,3-bis[3-[3-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(3-propan-2-yloxypropyl)propanediamide
CID 174067572
N,N'-bis[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexyl]-4-[10-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-oxodecyl]-4-[[5-(6-methoxyhexylamino)-5-oxopentanoyl]amino]heptanediamide;2,2-dimethylpropane
CID 162127781
N,N'-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]propyl]-4-[3-[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]propylamino]-3-oxopropyl]-4-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]heptanediamide;2,2-dimethylpropane;ethane
CID 158394132

Frequently Asked Questions

What is the IUPAC name of N'-[1,3-bis[3-[12-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]-2-[[3-[12-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(6-methoxyhexyl)pentanediamide;2-methylpropane?
The IUPAC name of N'-[1,3-bis[3-[12-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]-2-[[3-[12-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(6-methoxyhexyl)pentanediamide;2-methylpropane (CID 160527107) is N'-[1,3-bis[3-[12-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]-2-[[3-[12-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(6-methoxyhexyl)pentanediamide;2-methylpropane.
What is the SMILES notation for N'-[1,3-bis[3-[12-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]-2-[[3-[12-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(6-methoxyhexyl)pentanediamide;2-methylpropane?
The canonical SMILES for N'-[1,3-bis[3-[12-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]-2-[[3-[12-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(6-methoxyhexyl)pentanediamide;2-methylpropane is CC(C)C.COCCCCCCNC(=O)CCCC(=O)NC(COCCC(=O)NCCCCCCCCCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)(COCCC(=O)NCCCCCCCCCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)COCCC(=O)NCCCCCCCCCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C.
What is the InChIKey of N'-[1,3-bis[3-[12-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]-2-[[3-[12-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(6-methoxyhexyl)pentanediamide;2-methylpropane?
The InChIKey is QVAXZKCEJWQMNV-AJVVPSLFSA-N. The full InChI is InChI=1S/C82H155N5O24.C4H10/c1-62-73(96)76(99)65(56-88)109-79(62)106-50-36-27-20-14-8-5-11-17-23-31-46-84-69(92)42-53-103-59-82(87-72(95)41-39-40-68(91)83-45-34-26-30-35-49-102-4,60-104-54-43-70(93)85-47-32-24-18-12-6-9-15-21-28-37-51-107-80-63(2)74(97)77(100)66(57-89)110-80)61-105-55-44-71(94)86-48-33-25-19-13-7-10-16-22-29-38-52-108-81-64(3)75(98)78(101)67(58-90)111-81;1-4(2)3/h62-67,73-81,88-90,96-101H,5-61H2,1-4H3,(H,83,91)(H,84,92)(H,85,93)(H,86,94)(H,87,95);4H,1-3H3/t62?,63?,64?,65?,66?,67?,73-,74-,75-,76+,77+,78+,79-,80-,81-,82?;/m1./s1.
What are the key properties of N'-[1,3-bis[3-[12-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]-2-[[3-[12-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(6-methoxyhexyl)pentanediamide;2-methylpropane?
N'-[1,3-bis[3-[12-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]-2-[[3-[12-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(6-methoxyhexyl)pentanediamide;2-methylpropane has a molecular weight of 1653.28 g/mol, XLogP of 8.54, 72 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1,3-bis[3-[12-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]-2-[[3-[12-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(6-methoxyhexyl)pentanediamide;2-methylpropane is sourced from PubChem (CID 160527107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).