N-[3-[3-[2-[(3,9-dioxo-13-propan-2-yloxytridecoxy)methyl]-16,16-dimethyl-4,15-dioxo-2-[(9-oxo-13-propan-2-yloxytridecoxy)methyl]heptadecoxy]propanoylamino]propyl]-5-propan-2-yloxypentanamide

C67H124N2O13 — CID 167663213

IUPACN-[3-[3-[2-[(3,9-dioxo-13-propan-2-yloxytridecoxy)methyl]-16,16-dimethyl-4,15-dioxo-2-[(9-oxo-13-propan-2-yloxytridecoxy)methyl]heptadecoxy]propanoylamino]propyl]-5-propan-2-yloxypentanamide
SMILESCC(C)OCCCCC(=O)CCCCCCCCOCC(COCCC(=O)CCCCCC(=O)CCCCOC(C)C)(COCCC(=O)NCCCNC(=O)CCCCOC(C)C)CC(=O)CCCCCCCCCCC(=O)C(C)(C)C
InChIInChI=1S/C67H124N2O13/c1-56(2)80-47-30-26-37-59(70)34-21-16-14-15-19-29-46-77-53-67(52-62(73)39-22-17-12-10-11-13-18-25-40-63(74)66(7,8)9,54-78-50-42-61(72)36-24-20-23-35-60(71)38-27-31-48-81-57(3)4)55-79-51-43-65(76)69-45-33-44-68-64(75)41-28-32-49-82-58(5)6/h56-58H,10-55H2,1-9H3,(H,68,75)(H,69,76)
InChIKeySGDWUKNLXHOAMY-UHFFFAOYSA-N
MW1165.73 g/mol
LogP14.08
Rot. Bonds62

About N-[3-[3-[2-[(3,9-dioxo-13-propan-2-yloxytridecoxy)methyl]-16,16-dimethyl-4,15-dioxo-2-[(9-oxo-13-propan-2-yloxytridecoxy)methyl]heptadecoxy]propanoylamino]propyl]-5-propan-2-yloxypentanamide

N-[3-[3-[2-[(3,9-dioxo-13-propan-2-yloxytridecoxy)methyl]-16,16-dimethyl-4,15-dioxo-2-[(9-oxo-13-propan-2-yloxytridecoxy)methyl]heptadecoxy]propanoylamino]propyl]-5-propan-2-yloxypentanamide (PubChem CID 167663213) has the molecular formula C67H124N2O13 and a molecular weight of 1165.73 g/mol. Its IUPAC name is N-[3-[3-[2-[(3,9-dioxo-13-propan-2-yloxytridecoxy)methyl]-16,16-dimethyl-4,15-dioxo-2-[(9-oxo-13-propan-2-yloxytridecoxy)methyl]heptadecoxy]propanoylamino]propyl]-5-propan-2-yloxypentanamide.

Molecular Properties

Compound NameN-[3-[3-[2-[(3,9-dioxo-13-propan-2-yloxytridecoxy)methyl]-16,16-dimethyl-4,15-dioxo-2-[(9-oxo-13-propan-2-yloxytridecoxy)methyl]heptadecoxy]propanoylamino]propyl]-5-propan-2-yloxypentanamide
PubChem CID167663213
Molecular FormulaC67H124N2O13
Molecular Weight1165.73 g/mol
Exact Mass1164.91
IUPAC NameN-[3-[3-[2-[(3,9-dioxo-13-propan-2-yloxytridecoxy)methyl]-16,16-dimethyl-4,15-dioxo-2-[(9-oxo-13-propan-2-yloxytridecoxy)methyl]heptadecoxy]propanoylamino]propyl]-5-propan-2-yloxypentanamide
SMILESCC(C)OCCCCC(=O)CCCCCCCCOCC(COCCC(=O)CCCCCC(=O)CCCCOC(C)C)(COCCC(=O)NCCCNC(=O)CCCCOC(C)C)CC(=O)CCCCCCCCCCC(=O)C(C)(C)C
InChIInChI=1S/C67H124N2O13/c1-56(2)80-47-30-26-37-59(70)34-21-16-14-15-19-29-46-77-53-67(52-62(73)39-22-17-12-10-11-13-18-25-40-63(74)66(7,8)9,54-78-50-42-61(72)36-24-20-23-35-60(71)38-27-31-48-81-57(3)4)55-79-51-43-65(76)69-45-33-44-68-64(75)41-28-32-49-82-58(5)6/h56-58H,10-55H2,1-9H3,(H,68,75)(H,69,76)
InChIKeySGDWUKNLXHOAMY-UHFFFAOYSA-N
XLogP14.08
TPSA198.93 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds62
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001165.73
LogP ≤ 514.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[3-[3-[2-[(3,9-dioxo-13-propan-2-yloxytridecoxy)methyl]-16,16-dimethyl-4,15-dioxo-2-[(9-oxo-13-propan-2-yloxytridecoxy)methyl]heptadecoxy]propanoylamino]propyl]-5-propan-2-yloxypentanamide with MolForge

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Related Compounds

3-[4,15-dioxo-2,2-bis[[3-oxo-3-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]propoxy]methyl]hexadecoxy]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]propanamide
CID 160671517
N-[2-[4-hydroxybutanoyl-[2-(7-propan-2-yloxyhept-1-en-2-ylamino)ethyl]amino]ethyl]-7-[3-[6-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]propoxy]-6,6-bis[3-[6-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]propoxymethyl]-4-oxoheptanamide
CID 165038057
N-[2-oxo-2-(4-propan-2-yloxybutylamino)ethyl]-6-propan-2-yloxyhexanamide
CID 166698453
N-(3-methylbutyl)-3-(4-propan-2-yloxybutoxy)propanamide
CID 134351969
N-[1-[3-[2-[5,5-bis(6-methoxyhexoxymethyl)-6-(6-methoxy-3-oxohexoxy)-3-oxohexoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[5,5-bis(6-methoxyhexoxymethyl)-6-(6-methoxy-3-oxohexoxy)-3-oxohexoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[6-(6-methoxy-3-oxohexoxy)-5,5-bis[(6-methoxy-3-oxohexoxy)methyl]-3-oxohexoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-3-propoxypropanamide
CID 158419828
tert-butyl 5-(hydroxyamino)-6,6-dimethylheptanoate;N-[3-[3-[9,9-dimethyl-2,2-bis[[13-[(2-methylpropan-2-yl)oxy]-3,9-dioxotridecoxy]methyl]-4,8-dioxodecoxy]propanoylamino]propyl]-5-[(2-methylpropan-2-yl)oxy]pentanamide;N-[4,4-dimethyl-1-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyldisulfanyl]ethoxy]pentan-3-yl]hydroxylamine;N-[4,4-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]pentan-3-yl]hydroxylamine;N-[4,4-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyldisulfanyl]pentan-3-yl]hydroxylamine;2,2-dimethyl-7-[(2-methylpropan-2-yl)oxy]heptan-3-one;N-[2,2-dimethyl-6-[(2-methylpropan-2-yl)oxy]hexan-3-yl]hydroxylamine;N-[1-(3-hydroperoxy-4,4-dimethylpentoxy)-4,4-dimethylpentan-3-yl]hydroxylamine;N-[1-[2-[2-(3-hydroperoxy-4,4-dimethylpentoxy)ethyldisulfanyl]ethoxy]-4,4-dimethylpentan-3-yl]hydroxylamine;N-[1-[(3-hydroperoxy-4,4-dimethylpentyl)disulfanyl]-4,4-dimethylpentan-3-yl]hydroxylamine;sulfane
CID 162278695
8-[3-[2-[[3-(7-carboxyheptylamino)-3-oxopropoxy]methyl]-3-(3,12-dioxotridecoxy)-2-methylpropoxy]propanoylamino]octanoic acid
CID 157167737
7-amino-N-(3-propan-2-yloxypropyl)heptanamide
CID 61275030
8-methyl-N-(3-propan-2-yloxypropyl)nonanamide
CID 147959666
5,5-dimethyl-N-(3-propan-2-yloxypropyl)hexanamide
CID 156551412
ethane;N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-9-propan-2-yloxynonanamide;molecular hydrogen
CID 155740333
N-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethyl]-9-propan-2-yloxynonanamide
CID 155739597

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2-[(3,9-dioxo-13-propan-2-yloxytridecoxy)methyl]-16,16-dimethyl-4,15-dioxo-2-[(9-oxo-13-propan-2-yloxytridecoxy)methyl]heptadecoxy]propanoylamino]propyl]-5-propan-2-yloxypentanamide?
The IUPAC name of N-[3-[3-[2-[(3,9-dioxo-13-propan-2-yloxytridecoxy)methyl]-16,16-dimethyl-4,15-dioxo-2-[(9-oxo-13-propan-2-yloxytridecoxy)methyl]heptadecoxy]propanoylamino]propyl]-5-propan-2-yloxypentanamide (CID 167663213) is N-[3-[3-[2-[(3,9-dioxo-13-propan-2-yloxytridecoxy)methyl]-16,16-dimethyl-4,15-dioxo-2-[(9-oxo-13-propan-2-yloxytridecoxy)methyl]heptadecoxy]propanoylamino]propyl]-5-propan-2-yloxypentanamide.
What is the SMILES notation for N-[3-[3-[2-[(3,9-dioxo-13-propan-2-yloxytridecoxy)methyl]-16,16-dimethyl-4,15-dioxo-2-[(9-oxo-13-propan-2-yloxytridecoxy)methyl]heptadecoxy]propanoylamino]propyl]-5-propan-2-yloxypentanamide?
The canonical SMILES for N-[3-[3-[2-[(3,9-dioxo-13-propan-2-yloxytridecoxy)methyl]-16,16-dimethyl-4,15-dioxo-2-[(9-oxo-13-propan-2-yloxytridecoxy)methyl]heptadecoxy]propanoylamino]propyl]-5-propan-2-yloxypentanamide is CC(C)OCCCCC(=O)CCCCCCCCOCC(COCCC(=O)CCCCCC(=O)CCCCOC(C)C)(COCCC(=O)NCCCNC(=O)CCCCOC(C)C)CC(=O)CCCCCCCCCCC(=O)C(C)(C)C.
What is the InChIKey of N-[3-[3-[2-[(3,9-dioxo-13-propan-2-yloxytridecoxy)methyl]-16,16-dimethyl-4,15-dioxo-2-[(9-oxo-13-propan-2-yloxytridecoxy)methyl]heptadecoxy]propanoylamino]propyl]-5-propan-2-yloxypentanamide?
The InChIKey is SGDWUKNLXHOAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H124N2O13/c1-56(2)80-47-30-26-37-59(70)34-21-16-14-15-19-29-46-77-53-67(52-62(73)39-22-17-12-10-11-13-18-25-40-63(74)66(7,8)9,54-78-50-42-61(72)36-24-20-23-35-60(71)38-27-31-48-81-57(3)4)55-79-51-43-65(76)69-45-33-44-68-64(75)41-28-32-49-82-58(5)6/h56-58H,10-55H2,1-9H3,(H,68,75)(H,69,76).
What are the key properties of N-[3-[3-[2-[(3,9-dioxo-13-propan-2-yloxytridecoxy)methyl]-16,16-dimethyl-4,15-dioxo-2-[(9-oxo-13-propan-2-yloxytridecoxy)methyl]heptadecoxy]propanoylamino]propyl]-5-propan-2-yloxypentanamide?
N-[3-[3-[2-[(3,9-dioxo-13-propan-2-yloxytridecoxy)methyl]-16,16-dimethyl-4,15-dioxo-2-[(9-oxo-13-propan-2-yloxytridecoxy)methyl]heptadecoxy]propanoylamino]propyl]-5-propan-2-yloxypentanamide has a molecular weight of 1165.73 g/mol, XLogP of 14.08, 62 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[2-[(3,9-dioxo-13-propan-2-yloxytridecoxy)methyl]-16,16-dimethyl-4,15-dioxo-2-[(9-oxo-13-propan-2-yloxytridecoxy)methyl]heptadecoxy]propanoylamino]propyl]-5-propan-2-yloxypentanamide is sourced from PubChem (CID 167663213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).