[(1S,2E,6S)-6-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-methylcyclooct-2-en-1-yl] N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate

C22H35N3O7 — CID 166005351

IUPAC[(1S,2E,6S)-6-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-methylcyclooct-2-en-1-yl] N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate
SMILESC[C@]1(C(=O)CN2C(=O)CCC2=O)CC/C=C\[C@@H](OC(=O)NCCOCCOCCN)CC1
InChIInChI=1S/C22H35N3O7/c1-22(18(26)16-25-19(27)5-6-20(25)28)8-3-2-4-17(7-9-22)32-21(29)24-11-13-31-15-14-30-12-10-23/h2,4,17H,3,5-16,23H2,1H3,(H,24,29)/b4-2-/t17-,22+/m1/s1
InChIKeyVZSCGXMGVGHJOZ-UBHNPTONSA-N
MW453.54 g/mol
LogP0.93
Rot. Bonds12

About [(1S,2E,6S)-6-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-methylcyclooct-2-en-1-yl] N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate

[(1S,2E,6S)-6-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-methylcyclooct-2-en-1-yl] N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate (PubChem CID 166005351) has the molecular formula C22H35N3O7 and a molecular weight of 453.54 g/mol. Its IUPAC name is [(1S,2E,6S)-6-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-methylcyclooct-2-en-1-yl] N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate.

Molecular Properties

Compound Name[(1S,2E,6S)-6-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-methylcyclooct-2-en-1-yl] N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate
PubChem CID166005351
Molecular FormulaC22H35N3O7
Molecular Weight453.54 g/mol
Exact Mass453.25
IUPAC Name[(1S,2E,6S)-6-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-methylcyclooct-2-en-1-yl] N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate
SMILESC[C@]1(C(=O)CN2C(=O)CCC2=O)CC/C=C\[C@@H](OC(=O)NCCOCCOCCN)CC1
InChIInChI=1S/C22H35N3O7/c1-22(18(26)16-25-19(27)5-6-20(25)28)8-3-2-4-17(7-9-22)32-21(29)24-11-13-31-15-14-30-12-10-23/h2,4,17H,3,5-16,23H2,1H3,(H,24,29)/b4-2-/t17-,22+/m1/s1
InChIKeyVZSCGXMGVGHJOZ-UBHNPTONSA-N
XLogP0.93
TPSA137.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,2E,6S)-6-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-methylcyclooct-2-en-1-yl] N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate 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 [(1S,2E,6S)-6-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-methylcyclooct-2-en-1-yl] N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate?
The IUPAC name of [(1S,2E,6S)-6-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-methylcyclooct-2-en-1-yl] N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate (CID 166005351) is [(1S,2E,6S)-6-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-methylcyclooct-2-en-1-yl] N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate.
What is the SMILES notation for [(1S,2E,6S)-6-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-methylcyclooct-2-en-1-yl] N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate?
The canonical SMILES for [(1S,2E,6S)-6-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-methylcyclooct-2-en-1-yl] N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate is C[C@]1(C(=O)CN2C(=O)CCC2=O)CC/C=C\[C@@H](OC(=O)NCCOCCOCCN)CC1.
What is the InChIKey of [(1S,2E,6S)-6-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-methylcyclooct-2-en-1-yl] N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate?
The InChIKey is VZSCGXMGVGHJOZ-UBHNPTONSA-N. The full InChI is InChI=1S/C22H35N3O7/c1-22(18(26)16-25-19(27)5-6-20(25)28)8-3-2-4-17(7-9-22)32-21(29)24-11-13-31-15-14-30-12-10-23/h2,4,17H,3,5-16,23H2,1H3,(H,24,29)/b4-2-/t17-,22+/m1/s1.
What are the key properties of [(1S,2E,6S)-6-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-methylcyclooct-2-en-1-yl] N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate?
[(1S,2E,6S)-6-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-methylcyclooct-2-en-1-yl] N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate has a molecular weight of 453.54 g/mol, XLogP of 0.93, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2E,6S)-6-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-methylcyclooct-2-en-1-yl] N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate is sourced from PubChem (CID 166005351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).