[(1R,2E,6R)-6-[(2,5-dioxopyrrol-1-yl)methylcarbamoyl]-6-methylcyclooct-2-en-1-yl] N-[2-[2,2-dimethylpropanoyl(methyl)amino]ethyl]-N-methylcarbamate

C25H38N4O6 — CID 168832704

IUPAC[(1R,2E,6R)-6-[(2,5-dioxopyrrol-1-yl)methylcarbamoyl]-6-methylcyclooct-2-en-1-yl] N-[2-[2,2-dimethylpropanoyl(methyl)amino]ethyl]-N-methylcarbamate
SMILESCN(CCN(C)C(=O)C(C)(C)C)C(=O)O[C@H]1/C=C\CC[C@@](C)(C(=O)NCN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C25H38N4O6/c1-24(2,3)22(33)27(5)15-16-28(6)23(34)35-18-9-7-8-13-25(4,14-12-18)21(32)26-17-29-19(30)10-11-20(29)31/h7,9-11,18H,8,12-17H2,1-6H3,(H,26,32)/b9-7-/t18-,25+/m0/s1
InChIKeyCQEINHMUPUIFIH-CYAHECDHSA-N
MW490.60 g/mol
LogP2.06
Rot. Bonds7

About [(1R,2E,6R)-6-[(2,5-dioxopyrrol-1-yl)methylcarbamoyl]-6-methylcyclooct-2-en-1-yl] N-[2-[2,2-dimethylpropanoyl(methyl)amino]ethyl]-N-methylcarbamate

[(1R,2E,6R)-6-[(2,5-dioxopyrrol-1-yl)methylcarbamoyl]-6-methylcyclooct-2-en-1-yl] N-[2-[2,2-dimethylpropanoyl(methyl)amino]ethyl]-N-methylcarbamate (PubChem CID 168832704) has the molecular formula C25H38N4O6 and a molecular weight of 490.60 g/mol. Its IUPAC name is [(1R,2E,6R)-6-[(2,5-dioxopyrrol-1-yl)methylcarbamoyl]-6-methylcyclooct-2-en-1-yl] N-[2-[2,2-dimethylpropanoyl(methyl)amino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Name[(1R,2E,6R)-6-[(2,5-dioxopyrrol-1-yl)methylcarbamoyl]-6-methylcyclooct-2-en-1-yl] N-[2-[2,2-dimethylpropanoyl(methyl)amino]ethyl]-N-methylcarbamate
PubChem CID168832704
Molecular FormulaC25H38N4O6
Molecular Weight490.60 g/mol
Exact Mass490.28
IUPAC Name[(1R,2E,6R)-6-[(2,5-dioxopyrrol-1-yl)methylcarbamoyl]-6-methylcyclooct-2-en-1-yl] N-[2-[2,2-dimethylpropanoyl(methyl)amino]ethyl]-N-methylcarbamate
SMILESCN(CCN(C)C(=O)C(C)(C)C)C(=O)O[C@H]1/C=C\CC[C@@](C)(C(=O)NCN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C25H38N4O6/c1-24(2,3)22(33)27(5)15-16-28(6)23(34)35-18-9-7-8-13-25(4,14-12-18)21(32)26-17-29-19(30)10-11-20(29)31/h7,9-11,18H,8,12-17H2,1-6H3,(H,26,32)/b9-7-/t18-,25+/m0/s1
InChIKeyCQEINHMUPUIFIH-CYAHECDHSA-N
XLogP2.06
TPSA116.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,2E,6R)-6-[(2,5-dioxopyrrol-1-yl)methylcarbamoyl]-6-methylcyclooct-2-en-1-yl] N-[2-[2,2-dimethylpropanoyl(methyl)amino]ethyl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,2E,6R)-6-[(2,5-dioxopyrrol-1-yl)methylcarbamoyl]-6-methylcyclooct-2-en-1-yl] N-[2-[2,2-dimethylpropanoyl(methyl)amino]ethyl]-N-methylcarbamate?
The IUPAC name of [(1R,2E,6R)-6-[(2,5-dioxopyrrol-1-yl)methylcarbamoyl]-6-methylcyclooct-2-en-1-yl] N-[2-[2,2-dimethylpropanoyl(methyl)amino]ethyl]-N-methylcarbamate (CID 168832704) is [(1R,2E,6R)-6-[(2,5-dioxopyrrol-1-yl)methylcarbamoyl]-6-methylcyclooct-2-en-1-yl] N-[2-[2,2-dimethylpropanoyl(methyl)amino]ethyl]-N-methylcarbamate.
What is the SMILES notation for [(1R,2E,6R)-6-[(2,5-dioxopyrrol-1-yl)methylcarbamoyl]-6-methylcyclooct-2-en-1-yl] N-[2-[2,2-dimethylpropanoyl(methyl)amino]ethyl]-N-methylcarbamate?
The canonical SMILES for [(1R,2E,6R)-6-[(2,5-dioxopyrrol-1-yl)methylcarbamoyl]-6-methylcyclooct-2-en-1-yl] N-[2-[2,2-dimethylpropanoyl(methyl)amino]ethyl]-N-methylcarbamate is CN(CCN(C)C(=O)C(C)(C)C)C(=O)O[C@H]1/C=C\CC[C@@](C)(C(=O)NCN2C(=O)C=CC2=O)CC1.
What is the InChIKey of [(1R,2E,6R)-6-[(2,5-dioxopyrrol-1-yl)methylcarbamoyl]-6-methylcyclooct-2-en-1-yl] N-[2-[2,2-dimethylpropanoyl(methyl)amino]ethyl]-N-methylcarbamate?
The InChIKey is CQEINHMUPUIFIH-CYAHECDHSA-N. The full InChI is InChI=1S/C25H38N4O6/c1-24(2,3)22(33)27(5)15-16-28(6)23(34)35-18-9-7-8-13-25(4,14-12-18)21(32)26-17-29-19(30)10-11-20(29)31/h7,9-11,18H,8,12-17H2,1-6H3,(H,26,32)/b9-7-/t18-,25+/m0/s1.
What are the key properties of [(1R,2E,6R)-6-[(2,5-dioxopyrrol-1-yl)methylcarbamoyl]-6-methylcyclooct-2-en-1-yl] N-[2-[2,2-dimethylpropanoyl(methyl)amino]ethyl]-N-methylcarbamate?
[(1R,2E,6R)-6-[(2,5-dioxopyrrol-1-yl)methylcarbamoyl]-6-methylcyclooct-2-en-1-yl] N-[2-[2,2-dimethylpropanoyl(methyl)amino]ethyl]-N-methylcarbamate has a molecular weight of 490.60 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2E,6R)-6-[(2,5-dioxopyrrol-1-yl)methylcarbamoyl]-6-methylcyclooct-2-en-1-yl] N-[2-[2,2-dimethylpropanoyl(methyl)amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 168832704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).