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-hexahydroinden-2-yl)ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate

C33H49N3O8 — CID 118911977

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-hexahydroinden-2-yl)ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate
SMILESCC1(C)CC(NC(=O)OCCN2C(=O)C3CCCCC3C2=O)CC(C)(CNC(=O)OCCC2C(=O)C3CCCCC3C2=O)C1
InChIInChI=1S/C33H49N3O8/c1-32(2)16-20(35-31(42)44-15-13-36-28(39)23-10-6-7-11-24(23)29(36)40)17-33(3,18-32)19-34-30(41)43-14-12-25-26(37)21-8-4-5-9-22(21)27(25)38/h20-25H,4-19H2,1-3H3,(H,34,41)(H,35,42)
InChIKeyZXSNHQAVHMLVTG-UHFFFAOYSA-N
MW615.77 g/mol
LogP4.16
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-hexahydroinden-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-hexahydroinden-2-yl)ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate (PubChem CID 118911977) has the molecular formula C33H49N3O8 and a molecular weight of 615.77 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-hexahydroinden-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-hexahydroinden-2-yl)ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate
PubChem CID118911977
Molecular FormulaC33H49N3O8
Molecular Weight615.77 g/mol
Exact Mass615.35
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-hexahydroinden-2-yl)ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate
SMILESCC1(C)CC(NC(=O)OCCN2C(=O)C3CCCCC3C2=O)CC(C)(CNC(=O)OCCC2C(=O)C3CCCCC3C2=O)C1
InChIInChI=1S/C33H49N3O8/c1-32(2)16-20(35-31(42)44-15-13-36-28(39)23-10-6-7-11-24(23)29(36)40)17-33(3,18-32)19-34-30(41)43-14-12-25-26(37)21-8-4-5-9-22(21)27(25)38/h20-25H,4-19H2,1-3H3,(H,34,41)(H,35,42)
InChIKeyZXSNHQAVHMLVTG-UHFFFAOYSA-N
XLogP4.16
TPSA148.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.77
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-hexahydroinden-2-yl)ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate with MolForge

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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-hexahydroinden-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-hexahydroinden-2-yl)ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate (CID 118911977) 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-hexahydroinden-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-hexahydroinden-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-hexahydroinden-2-yl)ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate is CC1(C)CC(NC(=O)OCCN2C(=O)C3CCCCC3C2=O)CC(C)(CNC(=O)OCCC2C(=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-hexahydroinden-2-yl)ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The InChIKey is ZXSNHQAVHMLVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N3O8/c1-32(2)16-20(35-31(42)44-15-13-36-28(39)23-10-6-7-11-24(23)29(36)40)17-33(3,18-32)19-34-30(41)43-14-12-25-26(37)21-8-4-5-9-22(21)27(25)38/h20-25H,4-19H2,1-3H3,(H,34,41)(H,35,42).
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-hexahydroinden-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-hexahydroinden-2-yl)ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate has a molecular weight of 615.77 g/mol, XLogP of 4.16, 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-hexahydroinden-2-yl)ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate is sourced from PubChem (CID 118911977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).