N-[(2S)-5,5-dimethyl-1-oxo-1-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]hexan-2-yl]-7,7-dimethyloctanamide

C27H54N2O5 — CID 167634411

IUPACN-[(2S)-5,5-dimethyl-1-oxo-1-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]hexan-2-yl]-7,7-dimethyloctanamide
SMILESCCCOCCOCCOCCNC(=O)[C@H](CCC(C)(C)C)NC(=O)CCCCCC(C)(C)C
InChIInChI=1S/C27H54N2O5/c1-8-17-32-19-21-34-22-20-33-18-16-28-25(31)23(13-15-27(5,6)7)29-24(30)12-10-9-11-14-26(2,3)4/h23H,8-22H2,1-7H3,(H,28,31)(H,29,30)/t23-/m0/s1
InChIKeyOGNOTSUNRSZKAQ-QHCPKHFHSA-N
MW486.74 g/mol
LogP4.87
Rot. Bonds20

About N-[(2S)-5,5-dimethyl-1-oxo-1-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]hexan-2-yl]-7,7-dimethyloctanamide

N-[(2S)-5,5-dimethyl-1-oxo-1-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]hexan-2-yl]-7,7-dimethyloctanamide (PubChem CID 167634411) has the molecular formula C27H54N2O5 and a molecular weight of 486.74 g/mol. Its IUPAC name is N-[(2S)-5,5-dimethyl-1-oxo-1-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]hexan-2-yl]-7,7-dimethyloctanamide.

Molecular Properties

Compound NameN-[(2S)-5,5-dimethyl-1-oxo-1-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]hexan-2-yl]-7,7-dimethyloctanamide
PubChem CID167634411
Molecular FormulaC27H54N2O5
Molecular Weight486.74 g/mol
Exact Mass486.40
IUPAC NameN-[(2S)-5,5-dimethyl-1-oxo-1-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]hexan-2-yl]-7,7-dimethyloctanamide
SMILESCCCOCCOCCOCCNC(=O)[C@H](CCC(C)(C)C)NC(=O)CCCCCC(C)(C)C
InChIInChI=1S/C27H54N2O5/c1-8-17-32-19-21-34-22-20-33-18-16-28-25(31)23(13-15-27(5,6)7)29-24(30)12-10-9-11-14-26(2,3)4/h23H,8-22H2,1-7H3,(H,28,31)(H,29,30)/t23-/m0/s1
InChIKeyOGNOTSUNRSZKAQ-QHCPKHFHSA-N
XLogP4.87
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.74
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-2-(4,4-dimethylpentanoylamino)-7,7-dimethyloctanamide
CID 166040073
N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-7,7-dimethyloctanamide
CID 176614152
N-[(2S)-1-[2-(2-methoxyethoxy)ethylamino]-6-methyl-1,5-dioxoheptan-2-yl]octadecanamide
CID 177289167
N-[(5S)-5-(6,6-dimethylheptanoylamino)-6-[[6-[(7,7-dimethyl-6-oxooctyl)amino]-6-oxohexyl]amino]-6-oxohexyl]-6,6-dimethylheptanamide
CID 135302695
(2S)-2-(hexanoylamino)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N'-[4-(propanoylamino)butyl]pentanediamide
CID 174198375
5-[2-(2-ethoxyethoxy)ethylamino]-2-(nonanoylamino)-5-oxopentanoic acid
CID 170413527
N-[2-[2-[2-[3-[2-[2-[2,5-bis[(2-bromoacetyl)amino]pentanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethyl]tetradecanamide;ethane
CID 144871745
(4S)-5-oxo-5-(pentylamino)-4-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]pentanoic acid
CID 166816274
N-butyl-10,10-dimethylundecanamide
CID 19922141
2-(henicosanoylamino)-5-oxo-5-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 123912281
N-[2-[2-[2-[2-[3-(tert-butylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-6,6-dimethylheptanamide
CID 90290747
2-[2-[2-[[(2R)-2-(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoylamino)-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]ethylazanium
CID 102029469

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5,5-dimethyl-1-oxo-1-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]hexan-2-yl]-7,7-dimethyloctanamide?
The IUPAC name of N-[(2S)-5,5-dimethyl-1-oxo-1-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]hexan-2-yl]-7,7-dimethyloctanamide (CID 167634411) is N-[(2S)-5,5-dimethyl-1-oxo-1-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]hexan-2-yl]-7,7-dimethyloctanamide.
What is the SMILES notation for N-[(2S)-5,5-dimethyl-1-oxo-1-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]hexan-2-yl]-7,7-dimethyloctanamide?
The canonical SMILES for N-[(2S)-5,5-dimethyl-1-oxo-1-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]hexan-2-yl]-7,7-dimethyloctanamide is CCCOCCOCCOCCNC(=O)[C@H](CCC(C)(C)C)NC(=O)CCCCCC(C)(C)C.
What is the InChIKey of N-[(2S)-5,5-dimethyl-1-oxo-1-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]hexan-2-yl]-7,7-dimethyloctanamide?
The InChIKey is OGNOTSUNRSZKAQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H54N2O5/c1-8-17-32-19-21-34-22-20-33-18-16-28-25(31)23(13-15-27(5,6)7)29-24(30)12-10-9-11-14-26(2,3)4/h23H,8-22H2,1-7H3,(H,28,31)(H,29,30)/t23-/m0/s1.
What are the key properties of N-[(2S)-5,5-dimethyl-1-oxo-1-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]hexan-2-yl]-7,7-dimethyloctanamide?
N-[(2S)-5,5-dimethyl-1-oxo-1-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]hexan-2-yl]-7,7-dimethyloctanamide has a molecular weight of 486.74 g/mol, XLogP of 4.87, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5,5-dimethyl-1-oxo-1-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]hexan-2-yl]-7,7-dimethyloctanamide is sourced from PubChem (CID 167634411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).