N-[2-[[2-methyl-4-[2-methyl-4-(2,2,4,4-tetramethylpentanoylamino)butan-2-yl]oxybutan-2-yl]-[3-methyl-3-[2-methyl-2-(2,2,4,4-tetramethylpentanoylamino)propoxy]butyl]amino]-2-oxoethyl]acetonitrilium

C41H79N4O5+ — CID 172569636

IUPACN-[2-[[2-methyl-4-[2-methyl-4-(2,2,4,4-tetramethylpentanoylamino)butan-2-yl]oxybutan-2-yl]-[3-methyl-3-[2-methyl-2-(2,2,4,4-tetramethylpentanoylamino)propoxy]butyl]amino]-2-oxoethyl]acetonitrilium
SMILESCC#[N+]CC(=O)N(CCC(C)(C)OCC(C)(C)NC(=O)C(C)(C)CC(C)(C)C)C(C)(C)CCOC(C)(C)CCNC(=O)C(C)(C)CC(C)(C)C
InChIInChI=1S/C41H78N4O5/c1-20-42-27-31(46)45(25-22-41(18,19)50-30-38(12,13)44-33(48)37(10,11)29-35(5,6)7)39(14,15)23-26-49-40(16,17)21-24-43-32(47)36(8,9)28-34(2,3)4/h21-30H2,1-19H3,(H-,43,44,47,48)/p+1
InChIKeyTWLOWJYYLCOECJ-UHFFFAOYSA-O
MW708.11 g/mol
LogP8.64
Rot. Bonds20

About N-[2-[[2-methyl-4-[2-methyl-4-(2,2,4,4-tetramethylpentanoylamino)butan-2-yl]oxybutan-2-yl]-[3-methyl-3-[2-methyl-2-(2,2,4,4-tetramethylpentanoylamino)propoxy]butyl]amino]-2-oxoethyl]acetonitrilium

N-[2-[[2-methyl-4-[2-methyl-4-(2,2,4,4-tetramethylpentanoylamino)butan-2-yl]oxybutan-2-yl]-[3-methyl-3-[2-methyl-2-(2,2,4,4-tetramethylpentanoylamino)propoxy]butyl]amino]-2-oxoethyl]acetonitrilium (PubChem CID 172569636) has the molecular formula C41H79N4O5+ and a molecular weight of 708.11 g/mol. Its IUPAC name is N-[2-[[2-methyl-4-[2-methyl-4-(2,2,4,4-tetramethylpentanoylamino)butan-2-yl]oxybutan-2-yl]-[3-methyl-3-[2-methyl-2-(2,2,4,4-tetramethylpentanoylamino)propoxy]butyl]amino]-2-oxoethyl]acetonitrilium.

Molecular Properties

Compound NameN-[2-[[2-methyl-4-[2-methyl-4-(2,2,4,4-tetramethylpentanoylamino)butan-2-yl]oxybutan-2-yl]-[3-methyl-3-[2-methyl-2-(2,2,4,4-tetramethylpentanoylamino)propoxy]butyl]amino]-2-oxoethyl]acetonitrilium
PubChem CID172569636
Molecular FormulaC41H79N4O5+
Molecular Weight708.11 g/mol
Exact Mass707.60
IUPAC NameN-[2-[[2-methyl-4-[2-methyl-4-(2,2,4,4-tetramethylpentanoylamino)butan-2-yl]oxybutan-2-yl]-[3-methyl-3-[2-methyl-2-(2,2,4,4-tetramethylpentanoylamino)propoxy]butyl]amino]-2-oxoethyl]acetonitrilium
SMILESCC#[N+]CC(=O)N(CCC(C)(C)OCC(C)(C)NC(=O)C(C)(C)CC(C)(C)C)C(C)(C)CCOC(C)(C)CCNC(=O)C(C)(C)CC(C)(C)C
InChIInChI=1S/C41H78N4O5/c1-20-42-27-31(46)45(25-22-41(18,19)50-30-38(12,13)44-33(48)37(10,11)29-35(5,6)7)39(14,15)23-26-49-40(16,17)21-24-43-32(47)36(8,9)28-34(2,3)4/h21-30H2,1-19H3,(H-,43,44,47,48)/p+1
InChIKeyTWLOWJYYLCOECJ-UHFFFAOYSA-O
XLogP8.64
TPSA101.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.11
LogP ≤ 58.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-[[2-methyl-4-[2-methyl-4-(2,2,4,4-tetramethylpentanoylamino)butan-2-yl]oxybutan-2-yl]-[3-methyl-3-[2-methyl-2-(2,2,4,4-tetramethylpentanoylamino)propoxy]butyl]amino]-2-oxoethyl]acetonitrilium with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[3-methyl-3-[2-methyl-2-(2,2,5,5-tetramethylhexanoylamino)propoxy]butyl]carbamate
CID 163688917
2,2,4,4-tetramethyl-5-[[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butyl]amino]-5-oxopentanoic acid
CID 134502976
N-(2-aminoethyl)-2,2-dimethyl-4-[2-methyl-4-(methylamino)butan-2-yl]oxybutanamide
CID 129027495
2,2-dimethyl-N-[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butyl]-4-(2-methylpentan-2-yloxy)butanamide;ethane
CID 162756506
N-[3-[3,3-dimethyl-4-[[3-[[2-(methylamino)-2-oxoethyl]-[2-oxo-2-(prop-1-en-2-ylamino)ethyl]amino]-3-oxopropyl]amino]-4-oxobutoxy]-3-methylbutyl]-2,2,4,4-tetramethylpentanamide
CID 156749734
N-[2-(tert-butylamino)ethyl]-2,2-dimethyl-4-(2,5,5-trimethylhexan-2-yloxy)butanamide
CID 134174558
2,2-dimethyl-4-[2-methyl-4-[methyl(propan-2-yl)amino]butan-2-yl]oxy-N-(2-propan-2-yloxyethyl)butanamide
CID 176678896
N-butyl-4-[4-[[2,2-dimethyl-4-(2-methyl-4-propoxybutan-2-yl)oxybutanoyl]amino]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanamide
CID 162756252
ethane;2,2,4,4-tetramethyl-N-(2,4,4-trimethylpentan-2-yl)pentanamide
CID 144952637
2,2,4,4-tetramethyl-N-propylpentanamide
CID 144742473
2,2-dimethyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]oxybutanoic acid
CID 123714443
5-(2,5-dioxopyrrol-1-yl)-2,2,4,4-tetramethyl-N-[3-methyl-3-(3,3,5-trimethyl-4-oxohexoxy)butyl]pentanamide
CID 177144711

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-methyl-4-[2-methyl-4-(2,2,4,4-tetramethylpentanoylamino)butan-2-yl]oxybutan-2-yl]-[3-methyl-3-[2-methyl-2-(2,2,4,4-tetramethylpentanoylamino)propoxy]butyl]amino]-2-oxoethyl]acetonitrilium?
The IUPAC name of N-[2-[[2-methyl-4-[2-methyl-4-(2,2,4,4-tetramethylpentanoylamino)butan-2-yl]oxybutan-2-yl]-[3-methyl-3-[2-methyl-2-(2,2,4,4-tetramethylpentanoylamino)propoxy]butyl]amino]-2-oxoethyl]acetonitrilium (CID 172569636) is N-[2-[[2-methyl-4-[2-methyl-4-(2,2,4,4-tetramethylpentanoylamino)butan-2-yl]oxybutan-2-yl]-[3-methyl-3-[2-methyl-2-(2,2,4,4-tetramethylpentanoylamino)propoxy]butyl]amino]-2-oxoethyl]acetonitrilium.
What is the SMILES notation for N-[2-[[2-methyl-4-[2-methyl-4-(2,2,4,4-tetramethylpentanoylamino)butan-2-yl]oxybutan-2-yl]-[3-methyl-3-[2-methyl-2-(2,2,4,4-tetramethylpentanoylamino)propoxy]butyl]amino]-2-oxoethyl]acetonitrilium?
The canonical SMILES for N-[2-[[2-methyl-4-[2-methyl-4-(2,2,4,4-tetramethylpentanoylamino)butan-2-yl]oxybutan-2-yl]-[3-methyl-3-[2-methyl-2-(2,2,4,4-tetramethylpentanoylamino)propoxy]butyl]amino]-2-oxoethyl]acetonitrilium is CC#[N+]CC(=O)N(CCC(C)(C)OCC(C)(C)NC(=O)C(C)(C)CC(C)(C)C)C(C)(C)CCOC(C)(C)CCNC(=O)C(C)(C)CC(C)(C)C.
What is the InChIKey of N-[2-[[2-methyl-4-[2-methyl-4-(2,2,4,4-tetramethylpentanoylamino)butan-2-yl]oxybutan-2-yl]-[3-methyl-3-[2-methyl-2-(2,2,4,4-tetramethylpentanoylamino)propoxy]butyl]amino]-2-oxoethyl]acetonitrilium?
The InChIKey is TWLOWJYYLCOECJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H78N4O5/c1-20-42-27-31(46)45(25-22-41(18,19)50-30-38(12,13)44-33(48)37(10,11)29-35(5,6)7)39(14,15)23-26-49-40(16,17)21-24-43-32(47)36(8,9)28-34(2,3)4/h21-30H2,1-19H3,(H-,43,44,47,48)/p+1.
What are the key properties of N-[2-[[2-methyl-4-[2-methyl-4-(2,2,4,4-tetramethylpentanoylamino)butan-2-yl]oxybutan-2-yl]-[3-methyl-3-[2-methyl-2-(2,2,4,4-tetramethylpentanoylamino)propoxy]butyl]amino]-2-oxoethyl]acetonitrilium?
N-[2-[[2-methyl-4-[2-methyl-4-(2,2,4,4-tetramethylpentanoylamino)butan-2-yl]oxybutan-2-yl]-[3-methyl-3-[2-methyl-2-(2,2,4,4-tetramethylpentanoylamino)propoxy]butyl]amino]-2-oxoethyl]acetonitrilium has a molecular weight of 708.11 g/mol, XLogP of 8.64, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-methyl-4-[2-methyl-4-(2,2,4,4-tetramethylpentanoylamino)butan-2-yl]oxybutan-2-yl]-[3-methyl-3-[2-methyl-2-(2,2,4,4-tetramethylpentanoylamino)propoxy]butyl]amino]-2-oxoethyl]acetonitrilium is sourced from PubChem (CID 172569636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).