2-(3-acetamido-2-ethyl-2-methylbutyl)-N-[5-(3,3-dimethylbutoxy)-2,5-dimethylheptan-2-yl]heptanamide

C31H61N2O3+ — CID 90973464

IUPAC2-(3-acetamido-2-ethyl-2-methylbutyl)-N-[5-(3,3-dimethylbutoxy)-2,5-dimethylheptan-2-yl]heptanamide
SMILESC[CH+]CCCC(CC(C)(CC)C(C)NC(C)=O)C(=O)NC(C)(C)CCC(C)(CC)OCCC(C)(C)C
InChIInChI=1S/C31H60N2O3/c1-13-16-17-18-26(23-30(11,14-2)24(4)32-25(5)34)27(35)33-29(9,10)19-20-31(12,15-3)36-22-21-28(6,7)8/h13,24,26H,14-23H2,1-12H3,(H-,32,33,34,35)/p+1
InChIKeyGHNXEEOKURSAAP-UHFFFAOYSA-O
MW509.84 g/mol
LogP7.62
Rot. Bonds18

About 2-(3-acetamido-2-ethyl-2-methylbutyl)-N-[5-(3,3-dimethylbutoxy)-2,5-dimethylheptan-2-yl]heptanamide

2-(3-acetamido-2-ethyl-2-methylbutyl)-N-[5-(3,3-dimethylbutoxy)-2,5-dimethylheptan-2-yl]heptanamide (PubChem CID 90973464) has the molecular formula C31H61N2O3+ and a molecular weight of 509.84 g/mol. Its IUPAC name is 2-(3-acetamido-2-ethyl-2-methylbutyl)-N-[5-(3,3-dimethylbutoxy)-2,5-dimethylheptan-2-yl]heptanamide.

Molecular Properties

Compound Name2-(3-acetamido-2-ethyl-2-methylbutyl)-N-[5-(3,3-dimethylbutoxy)-2,5-dimethylheptan-2-yl]heptanamide
PubChem CID90973464
Molecular FormulaC31H61N2O3+
Molecular Weight509.84 g/mol
Exact Mass509.47
IUPAC Name2-(3-acetamido-2-ethyl-2-methylbutyl)-N-[5-(3,3-dimethylbutoxy)-2,5-dimethylheptan-2-yl]heptanamide
SMILESC[CH+]CCCC(CC(C)(CC)C(C)NC(C)=O)C(=O)NC(C)(C)CCC(C)(CC)OCCC(C)(C)C
InChIInChI=1S/C31H60N2O3/c1-13-16-17-18-26(23-30(11,14-2)24(4)32-25(5)34)27(35)33-29(9,10)19-20-31(12,15-3)36-22-21-28(6,7)8/h13,24,26H,14-23H2,1-12H3,(H-,32,33,34,35)/p+1
InChIKeyGHNXEEOKURSAAP-UHFFFAOYSA-O
XLogP7.62
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.84
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-acetamido-2-ethyl-2-methylbutyl)-N-[5-(3,3-dimethylbutoxy)-2,5-dimethylheptan-2-yl]heptanamide?
The IUPAC name of 2-(3-acetamido-2-ethyl-2-methylbutyl)-N-[5-(3,3-dimethylbutoxy)-2,5-dimethylheptan-2-yl]heptanamide (CID 90973464) is 2-(3-acetamido-2-ethyl-2-methylbutyl)-N-[5-(3,3-dimethylbutoxy)-2,5-dimethylheptan-2-yl]heptanamide.
What is the SMILES notation for 2-(3-acetamido-2-ethyl-2-methylbutyl)-N-[5-(3,3-dimethylbutoxy)-2,5-dimethylheptan-2-yl]heptanamide?
The canonical SMILES for 2-(3-acetamido-2-ethyl-2-methylbutyl)-N-[5-(3,3-dimethylbutoxy)-2,5-dimethylheptan-2-yl]heptanamide is C[CH+]CCCC(CC(C)(CC)C(C)NC(C)=O)C(=O)NC(C)(C)CCC(C)(CC)OCCC(C)(C)C.
What is the InChIKey of 2-(3-acetamido-2-ethyl-2-methylbutyl)-N-[5-(3,3-dimethylbutoxy)-2,5-dimethylheptan-2-yl]heptanamide?
The InChIKey is GHNXEEOKURSAAP-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H60N2O3/c1-13-16-17-18-26(23-30(11,14-2)24(4)32-25(5)34)27(35)33-29(9,10)19-20-31(12,15-3)36-22-21-28(6,7)8/h13,24,26H,14-23H2,1-12H3,(H-,32,33,34,35)/p+1.
What are the key properties of 2-(3-acetamido-2-ethyl-2-methylbutyl)-N-[5-(3,3-dimethylbutoxy)-2,5-dimethylheptan-2-yl]heptanamide?
2-(3-acetamido-2-ethyl-2-methylbutyl)-N-[5-(3,3-dimethylbutoxy)-2,5-dimethylheptan-2-yl]heptanamide has a molecular weight of 509.84 g/mol, XLogP of 7.62, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetamido-2-ethyl-2-methylbutyl)-N-[5-(3,3-dimethylbutoxy)-2,5-dimethylheptan-2-yl]heptanamide is sourced from PubChem (CID 90973464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).