2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethyl N-[3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate

C32H48N4O8 — CID 118911927

IUPAC2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethyl N-[3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate
SMILESCC1(C)CC(NC(=O)OCCN2C(=O)C3CCCCC3C2=O)CC(C)(CNC(=O)OCCN2C(=O)C3CCCCC3C2=O)C1
InChIInChI=1S/C32H48N4O8/c1-31(2)16-20(34-30(42)44-15-13-36-27(39)23-10-6-7-11-24(23)28(36)40)17-32(3,18-31)19-33-29(41)43-14-12-35-25(37)21-8-4-5-9-22(21)26(35)38/h20-24H,4-19H2,1-3H3,(H,33,41)(H,34,42)
InChIKeyGZVJVIUKDGUAHC-UHFFFAOYSA-N
MW616.76 g/mol
LogP3.37
Rot. Bonds9

About 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethyl N-[3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate

2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethyl N-[3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate (PubChem CID 118911927) has the molecular formula C32H48N4O8 and a molecular weight of 616.76 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethyl N-[3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethyl N-[3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate
PubChem CID118911927
Molecular FormulaC32H48N4O8
Molecular Weight616.76 g/mol
Exact Mass616.35
IUPAC Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethyl N-[3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate
SMILESCC1(C)CC(NC(=O)OCCN2C(=O)C3CCCCC3C2=O)CC(C)(CNC(=O)OCCN2C(=O)C3CCCCC3C2=O)C1
InChIInChI=1S/C32H48N4O8/c1-31(2)16-20(34-30(42)44-15-13-36-27(39)23-10-6-7-11-24(23)28(36)40)17-32(3,18-31)19-33-29(41)43-14-12-35-25(37)21-8-4-5-9-22(21)26(35)38/h20-24H,4-19H2,1-3H3,(H,33,41)(H,34,42)
InChIKeyGZVJVIUKDGUAHC-UHFFFAOYSA-N
XLogP3.37
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.76
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethyl N-[3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]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 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethyl N-[3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethyl N-[3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate (CID 118911927) is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethyl N-[3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethyl N-[3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The canonical SMILES for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethyl N-[3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate is CC1(C)CC(NC(=O)OCCN2C(=O)C3CCCCC3C2=O)CC(C)(CNC(=O)OCCN2C(=O)C3CCCCC3C2=O)C1.
What is the InChIKey of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethyl N-[3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The InChIKey is GZVJVIUKDGUAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N4O8/c1-31(2)16-20(34-30(42)44-15-13-36-27(39)23-10-6-7-11-24(23)28(36)40)17-32(3,18-31)19-33-29(41)43-14-12-35-25(37)21-8-4-5-9-22(21)26(35)38/h20-24H,4-19H2,1-3H3,(H,33,41)(H,34,42).
What are the key properties of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethyl N-[3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate?
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethyl N-[3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate has a molecular weight of 616.76 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethyl N-[3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate is sourced from PubChem (CID 118911927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).