N-[2-tert-butyl-5-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-(2,4,6-trimethoxyphenyl)octanamide

C32H44N2O6 — CID 19348761

IUPACN-[2-tert-butyl-5-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-(2,4,6-trimethoxyphenyl)octanamide
SMILESCCCCCC(CC(=O)Nc1cc(CN2C(=O)CCC2=O)ccc1C(C)(C)C)c1c(OC)cc(OC)cc1OC
InChIInChI=1S/C32H44N2O6/c1-8-9-10-11-22(31-26(39-6)18-23(38-5)19-27(31)40-7)17-28(35)33-25-16-21(12-13-24(25)32(2,3)4)20-34-29(36)14-15-30(34)37/h12-13,16,18-19,22H,8-11,14-15,17,20H2,1-7H3,(H,33,35)
InChIKeyFGKBCIIWPBSZMV-UHFFFAOYSA-N
MW552.71 g/mol
LogP6.35
Rot. Bonds13

About N-[2-tert-butyl-5-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-(2,4,6-trimethoxyphenyl)octanamide

N-[2-tert-butyl-5-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-(2,4,6-trimethoxyphenyl)octanamide (PubChem CID 19348761) has the molecular formula C32H44N2O6 and a molecular weight of 552.71 g/mol. Its IUPAC name is N-[2-tert-butyl-5-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-(2,4,6-trimethoxyphenyl)octanamide.

Molecular Properties

Compound NameN-[2-tert-butyl-5-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-(2,4,6-trimethoxyphenyl)octanamide
PubChem CID19348761
Molecular FormulaC32H44N2O6
Molecular Weight552.71 g/mol
Exact Mass552.32
IUPAC NameN-[2-tert-butyl-5-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-(2,4,6-trimethoxyphenyl)octanamide
SMILESCCCCCC(CC(=O)Nc1cc(CN2C(=O)CCC2=O)ccc1C(C)(C)C)c1c(OC)cc(OC)cc1OC
InChIInChI=1S/C32H44N2O6/c1-8-9-10-11-22(31-26(39-6)18-23(38-5)19-27(31)40-7)17-28(35)33-25-16-21(12-13-24(25)32(2,3)4)20-34-29(36)14-15-30(34)37/h12-13,16,18-19,22H,8-11,14-15,17,20H2,1-7H3,(H,33,35)
InChIKeyFGKBCIIWPBSZMV-UHFFFAOYSA-N
XLogP6.35
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.71
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(acetamidomethyl)-2-tert-butylphenyl]-3-(2,4,6-trimethoxyphenyl)octanamide
CID 19348430
N-[5-(aminomethyl)-2-tert-butylphenyl]-3-(2,4-dimethoxyphenyl)octanamide
CID 19348478
N-[2-tert-butyl-5-(morpholin-4-ylmethyl)phenyl]-3-(2-methoxyphenyl)octanamide
CID 139734028
N-(2-tert-butyl-5-formylphenyl)-3-(2,6-dimethoxyphenyl)octanamide
CID 19348775
N-[5-(bromomethyl)-2-tert-butylphenyl]-3-(3,4,5-trimethoxyphenyl)octanamide
CID 19348524
N-[2-tert-butyl-5-(pyrazol-1-ylmethyl)phenyl]-3-(2-hydroxy-3-methoxyphenyl)octanamide
CID 139684191
N-[2-tert-butyl-5-(pyrazol-1-ylmethyl)phenyl]-3-(2,3,4-trimethoxyphenyl)octanamide
CID 139684200
N-[2-tert-butyl-5-[3-(methylamino)-3-oxopropyl]phenyl]-3-(2,4,5-trimethoxyphenyl)octanamide
CID 19348484
N-[2-tert-butyl-5-(3-hydroxypropyl)phenyl]-3-(2,3,4-trimethoxyphenyl)octanamide
CID 139684178
ethyl 3-[4-tert-butyl-3-[3-(4-methoxyphenyl)octanoylamino]phenyl]propanoate
CID 139706236
N-[[4-tert-butyl-3-[3-(2,6-dimethoxyphenyl)octanoylamino]phenyl]methyl]pyridine-3-carboxamide
CID 19348650
4-tert-butyl-3-[3-(2,6-dimethoxyphenyl)octanoylamino]-N-pyridin-4-ylbenzamide
CID 19348741

Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-5-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-(2,4,6-trimethoxyphenyl)octanamide?
The IUPAC name of N-[2-tert-butyl-5-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-(2,4,6-trimethoxyphenyl)octanamide (CID 19348761) is N-[2-tert-butyl-5-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-(2,4,6-trimethoxyphenyl)octanamide.
What is the SMILES notation for N-[2-tert-butyl-5-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-(2,4,6-trimethoxyphenyl)octanamide?
The canonical SMILES for N-[2-tert-butyl-5-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-(2,4,6-trimethoxyphenyl)octanamide is CCCCCC(CC(=O)Nc1cc(CN2C(=O)CCC2=O)ccc1C(C)(C)C)c1c(OC)cc(OC)cc1OC.
What is the InChIKey of N-[2-tert-butyl-5-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-(2,4,6-trimethoxyphenyl)octanamide?
The InChIKey is FGKBCIIWPBSZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O6/c1-8-9-10-11-22(31-26(39-6)18-23(38-5)19-27(31)40-7)17-28(35)33-25-16-21(12-13-24(25)32(2,3)4)20-34-29(36)14-15-30(34)37/h12-13,16,18-19,22H,8-11,14-15,17,20H2,1-7H3,(H,33,35).
What are the key properties of N-[2-tert-butyl-5-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-(2,4,6-trimethoxyphenyl)octanamide?
N-[2-tert-butyl-5-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-(2,4,6-trimethoxyphenyl)octanamide has a molecular weight of 552.71 g/mol, XLogP of 6.35, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-tert-butyl-5-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-(2,4,6-trimethoxyphenyl)octanamide is sourced from PubChem (CID 19348761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).