N,N-bis[2-(3-tert-butyl-4-methyl-2,5-dioxopyrrol-1-yl)ethyl]-5,5-dimethyl-4-oxohexanamide

C30H45N3O6 — CID 163952567

IUPACN,N-bis[2-(3-tert-butyl-4-methyl-2,5-dioxopyrrol-1-yl)ethyl]-5,5-dimethyl-4-oxohexanamide
SMILESCC1=C(C(C)(C)C)C(=O)N(CCN(CCN2C(=O)C(C)=C(C(C)(C)C)C2=O)C(=O)CCC(=O)C(C)(C)C)C1=O
InChIInChI=1S/C30H45N3O6/c1-18-22(29(6,7)8)26(38)32(24(18)36)16-14-31(21(35)13-12-20(34)28(3,4)5)15-17-33-25(37)19(2)23(27(33)39)30(9,10)11/h12-17H2,1-11H3
InChIKeyYSZPVQVCQKZBKP-UHFFFAOYSA-N
MW543.71 g/mol
LogP3.67
Rot. Bonds9

About N,N-bis[2-(3-tert-butyl-4-methyl-2,5-dioxopyrrol-1-yl)ethyl]-5,5-dimethyl-4-oxohexanamide

N,N-bis[2-(3-tert-butyl-4-methyl-2,5-dioxopyrrol-1-yl)ethyl]-5,5-dimethyl-4-oxohexanamide (PubChem CID 163952567) has the molecular formula C30H45N3O6 and a molecular weight of 543.71 g/mol. Its IUPAC name is N,N-bis[2-(3-tert-butyl-4-methyl-2,5-dioxopyrrol-1-yl)ethyl]-5,5-dimethyl-4-oxohexanamide.

Molecular Properties

Compound NameN,N-bis[2-(3-tert-butyl-4-methyl-2,5-dioxopyrrol-1-yl)ethyl]-5,5-dimethyl-4-oxohexanamide
PubChem CID163952567
Molecular FormulaC30H45N3O6
Molecular Weight543.71 g/mol
Exact Mass543.33
IUPAC NameN,N-bis[2-(3-tert-butyl-4-methyl-2,5-dioxopyrrol-1-yl)ethyl]-5,5-dimethyl-4-oxohexanamide
SMILESCC1=C(C(C)(C)C)C(=O)N(CCN(CCN2C(=O)C(C)=C(C(C)(C)C)C2=O)C(=O)CCC(=O)C(C)(C)C)C1=O
InChIInChI=1S/C30H45N3O6/c1-18-22(29(6,7)8)26(38)32(24(18)36)16-14-31(21(35)13-12-20(34)28(3,4)5)15-17-33-25(37)19(2)23(27(33)39)30(9,10)11/h12-17H2,1-11H3
InChIKeyYSZPVQVCQKZBKP-UHFFFAOYSA-N
XLogP3.67
TPSA112.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.71
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,4-Dibutyl-1-[2-(3,4-dibutyl-2,5-dioxopyrrol-1-yl)ethyl]pyrrole-2,5-dione
CID 57155973
N,N-bis[2-(2,5-dioxopyrrol-1-yl)ethyl]-5,5-dimethyl-4-oxohexanamide
CID 158273477
3,4-Ditert-butyl-1-(7,7-dimethyl-6-oxooctyl)pyrrole-2,5-dione
CID 159463761
3-tert-butyl-1-[(3S,5R)-5-(3-tert-butyl-2,5-dioxopyrrol-1-yl)-1-(5,5-dimethyl-4-oxohexanoyl)piperidin-3-yl]pyrrole-2,5-dione
CID 163962149
N-[2-(3-tert-butyl-2,5-dioxopyrrol-1-yl)ethyl]-N-[2-(3,4-ditert-butyl-2,5-dioxopyrrolidin-1-yl)ethyl]-5,5-dimethyl-4-oxohexanamide
CID 163962150
N,N-bis[2-(3-tert-butyl-2,5-dioxopyrrol-1-yl)ethyl]-5,5-dimethyl-4-oxohexanamide
CID 164149824

Frequently Asked Questions

What is the IUPAC name of N,N-bis[2-(3-tert-butyl-4-methyl-2,5-dioxopyrrol-1-yl)ethyl]-5,5-dimethyl-4-oxohexanamide?
The IUPAC name of N,N-bis[2-(3-tert-butyl-4-methyl-2,5-dioxopyrrol-1-yl)ethyl]-5,5-dimethyl-4-oxohexanamide (CID 163952567) is N,N-bis[2-(3-tert-butyl-4-methyl-2,5-dioxopyrrol-1-yl)ethyl]-5,5-dimethyl-4-oxohexanamide.
What is the SMILES notation for N,N-bis[2-(3-tert-butyl-4-methyl-2,5-dioxopyrrol-1-yl)ethyl]-5,5-dimethyl-4-oxohexanamide?
The canonical SMILES for N,N-bis[2-(3-tert-butyl-4-methyl-2,5-dioxopyrrol-1-yl)ethyl]-5,5-dimethyl-4-oxohexanamide is CC1=C(C(C)(C)C)C(=O)N(CCN(CCN2C(=O)C(C)=C(C(C)(C)C)C2=O)C(=O)CCC(=O)C(C)(C)C)C1=O.
What is the InChIKey of N,N-bis[2-(3-tert-butyl-4-methyl-2,5-dioxopyrrol-1-yl)ethyl]-5,5-dimethyl-4-oxohexanamide?
The InChIKey is YSZPVQVCQKZBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N3O6/c1-18-22(29(6,7)8)26(38)32(24(18)36)16-14-31(21(35)13-12-20(34)28(3,4)5)15-17-33-25(37)19(2)23(27(33)39)30(9,10)11/h12-17H2,1-11H3.
What are the key properties of N,N-bis[2-(3-tert-butyl-4-methyl-2,5-dioxopyrrol-1-yl)ethyl]-5,5-dimethyl-4-oxohexanamide?
N,N-bis[2-(3-tert-butyl-4-methyl-2,5-dioxopyrrol-1-yl)ethyl]-5,5-dimethyl-4-oxohexanamide has a molecular weight of 543.71 g/mol, XLogP of 3.67, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[2-(3-tert-butyl-4-methyl-2,5-dioxopyrrol-1-yl)ethyl]-5,5-dimethyl-4-oxohexanamide is sourced from PubChem (CID 163952567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).