N-[1,3-bis[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]-2-[[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]methyl]propan-2-yl]-10-oxodecanamide

C47H87N7O14 — CID 118494345

IUPACN-[1,3-bis[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]-2-[[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]methyl]propan-2-yl]-10-oxodecanamide
SMILESO=CCCCCCCCCC(=O)NC(COCCC(=O)NCCCNC(=O)CCCCO)(COCCC(=O)NCCCNC(=O)CCCCO)COCCC(=O)NCCCNC(=O)CCCCO
InChIInChI=1S/C47H87N7O14/c55-30-10-5-3-1-2-4-6-20-46(65)54-47(37-66-34-21-43(62)51-27-14-24-48-40(59)17-7-11-31-56,38-67-35-22-44(63)52-28-15-25-49-41(60)18-8-12-32-57)39-68-36-23-45(64)53-29-16-26-50-42(61)19-9-13-33-58/h30,56-58H,1-29,31-39H2,(H,48,59)(H,49,60)(H,50,61)(H,51,62)(H,52,63)(H,53,64)(H,54,65)
InChIKeyFMODZADCDKDXEM-UHFFFAOYSA-N
MW974.25 g/mol
LogP0.74
Rot. Bonds49

About N-[1,3-bis[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]-2-[[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]methyl]propan-2-yl]-10-oxodecanamide

N-[1,3-bis[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]-2-[[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]methyl]propan-2-yl]-10-oxodecanamide (PubChem CID 118494345) has the molecular formula C47H87N7O14 and a molecular weight of 974.25 g/mol. Its IUPAC name is N-[1,3-bis[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]-2-[[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]methyl]propan-2-yl]-10-oxodecanamide.

Molecular Properties

Compound NameN-[1,3-bis[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]-2-[[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]methyl]propan-2-yl]-10-oxodecanamide
PubChem CID118494345
Molecular FormulaC47H87N7O14
Molecular Weight974.25 g/mol
Exact Mass973.63
IUPAC NameN-[1,3-bis[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]-2-[[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]methyl]propan-2-yl]-10-oxodecanamide
SMILESO=CCCCCCCCCC(=O)NC(COCCC(=O)NCCCNC(=O)CCCCO)(COCCC(=O)NCCCNC(=O)CCCCO)COCCC(=O)NCCCNC(=O)CCCCO
InChIInChI=1S/C47H87N7O14/c55-30-10-5-3-1-2-4-6-20-46(65)54-47(37-66-34-21-43(62)51-27-14-24-48-40(59)17-7-11-31-56,38-67-35-22-44(63)52-28-15-25-49-41(60)18-8-12-32-57)39-68-36-23-45(64)53-29-16-26-50-42(61)19-9-13-33-58/h30,56-58H,1-29,31-39H2,(H,48,59)(H,49,60)(H,50,61)(H,51,62)(H,52,63)(H,53,64)(H,54,65)
InChIKeyFMODZADCDKDXEM-UHFFFAOYSA-N
XLogP0.74
TPSA309.15 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds49
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500974.25
LogP ≤ 50.74
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[1,3-bis[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]-2-[[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]methyl]propan-2-yl]-10-oxodecanamide with MolForge

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Related Compounds

3-[2-(2-carboxyethoxymethyl)-2-(12-oxododecanoylamino)-3-(3-oxopropoxy)propoxy]propanoic acid
CID 166470258
N-[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]-N'-hydroxydodecanediamide
CID 170005572
12-[[1,3-bis[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoic acid
CID 90058979
20-oxo-N-[4-oxo-4-[2-(5-oxopentoxy)ethylamino]butyl]icosanamide
CID 168992305
3-[2-acetamido-2-[[3-[2-(2-hydroxyethoxy)ethylamino]-3-oxopropoxy]methyl]-3-(3-oxopropoxy)propoxy]-N-[2-(2-hydroxyethoxy)ethyl]propanamide;methanamine
CID 166534435
3-[2-(2-carboxyethoxymethyl)-2-[(12-methoxy-12-oxododecanoyl)amino]-3-(3-oxopropoxy)propoxy]propanoic acid
CID 142489245
3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[1,3-bis[3-[2-(2-aminoethoxy)ethylamino]-3-oxopropoxy]-2-[[3-[2-(2-aminoethoxy)ethylamino]-3-oxopropoxy]methyl]propan-2-yl]propanamide
CID 166997918
6-azido-N-[1,3-bis[3-oxo-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(propylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(propylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]methyl]propan-2-yl]hexanamide
CID 157098712
3-[2-[2-(aminomethoxy)ethoxy]ethoxy]-N-(6-hydroxyhexyl)propanamide
CID 118439735
6-[(2-methylpropan-2-yl)oxy]-N-(6-oxohexyl)hexanamide
CID 126707815
butyl 5-[[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoate
CID 129026969
3-[2-(2-carboxyethoxymethyl)-2-(12-oxododecanoylamino)-3-(3-oxopropoxy)propoxy]propanoic acid;methanol;methoxymethylbenzene
CID 166470257

Frequently Asked Questions

What is the IUPAC name of N-[1,3-bis[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]-2-[[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]methyl]propan-2-yl]-10-oxodecanamide?
The IUPAC name of N-[1,3-bis[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]-2-[[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]methyl]propan-2-yl]-10-oxodecanamide (CID 118494345) is N-[1,3-bis[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]-2-[[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]methyl]propan-2-yl]-10-oxodecanamide.
What is the SMILES notation for N-[1,3-bis[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]-2-[[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]methyl]propan-2-yl]-10-oxodecanamide?
The canonical SMILES for N-[1,3-bis[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]-2-[[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]methyl]propan-2-yl]-10-oxodecanamide is O=CCCCCCCCCC(=O)NC(COCCC(=O)NCCCNC(=O)CCCCO)(COCCC(=O)NCCCNC(=O)CCCCO)COCCC(=O)NCCCNC(=O)CCCCO.
What is the InChIKey of N-[1,3-bis[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]-2-[[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]methyl]propan-2-yl]-10-oxodecanamide?
The InChIKey is FMODZADCDKDXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H87N7O14/c55-30-10-5-3-1-2-4-6-20-46(65)54-47(37-66-34-21-43(62)51-27-14-24-48-40(59)17-7-11-31-56,38-67-35-22-44(63)52-28-15-25-49-41(60)18-8-12-32-57)39-68-36-23-45(64)53-29-16-26-50-42(61)19-9-13-33-58/h30,56-58H,1-29,31-39H2,(H,48,59)(H,49,60)(H,50,61)(H,51,62)(H,52,63)(H,53,64)(H,54,65).
What are the key properties of N-[1,3-bis[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]-2-[[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]methyl]propan-2-yl]-10-oxodecanamide?
N-[1,3-bis[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]-2-[[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]methyl]propan-2-yl]-10-oxodecanamide has a molecular weight of 974.25 g/mol, XLogP of 0.74, 49 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-bis[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]-2-[[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]methyl]propan-2-yl]-10-oxodecanamide is sourced from PubChem (CID 118494345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).