bis(1-adamantyl) 4-(methylcarbamoyl)-5-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]carbamoyl]cyclopentane-1,3-dicarboxylate

C44H66N2O6 — CID 54572225

IUPACbis(1-adamantyl) 4-(methylcarbamoyl)-5-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]carbamoyl]cyclopentane-1,3-dicarboxylate
SMILESCNC(=O)C1C(C(=O)OC23CC4CC(CC(C4)C2)C3)CC(C(=O)OC23CC4CC(CC(C4)C2)C3)C1C(=O)NC1CCC(CC2CCC(C)CC2)CC1
InChIInChI=1S/C44H66N2O6/c1-25-3-5-26(6-4-25)11-27-7-9-34(10-8-27)46-40(48)38-36(42(50)52-44-22-31-15-32(23-44)17-33(16-31)24-44)18-35(37(38)39(47)45-2)41(49)51-43-19-28-12-29(20-43)14-30(13-28)21-43/h25-38H,3-24H2,1-2H3,(H,45,47)(H,46,48)
InChIKeyZYCVZMYYQYOWGJ-UHFFFAOYSA-N
MW719.02 g/mol
LogP7.52
Rot. Bonds9

About bis(1-adamantyl) 4-(methylcarbamoyl)-5-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]carbamoyl]cyclopentane-1,3-dicarboxylate

bis(1-adamantyl) 4-(methylcarbamoyl)-5-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]carbamoyl]cyclopentane-1,3-dicarboxylate (PubChem CID 54572225) has the molecular formula C44H66N2O6 and a molecular weight of 719.02 g/mol. Its IUPAC name is bis(1-adamantyl) 4-(methylcarbamoyl)-5-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]carbamoyl]cyclopentane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(1-adamantyl) 4-(methylcarbamoyl)-5-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]carbamoyl]cyclopentane-1,3-dicarboxylate
PubChem CID54572225
Molecular FormulaC44H66N2O6
Molecular Weight719.02 g/mol
Exact Mass718.49
IUPAC Namebis(1-adamantyl) 4-(methylcarbamoyl)-5-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]carbamoyl]cyclopentane-1,3-dicarboxylate
SMILESCNC(=O)C1C(C(=O)OC23CC4CC(CC(C4)C2)C3)CC(C(=O)OC23CC4CC(CC(C4)C2)C3)C1C(=O)NC1CCC(CC2CCC(C)CC2)CC1
InChIInChI=1S/C44H66N2O6/c1-25-3-5-26(6-4-25)11-27-7-9-34(10-8-27)46-40(48)38-36(42(50)52-44-22-31-15-32(23-44)17-33(16-31)24-44)18-35(37(38)39(47)45-2)41(49)51-43-19-28-12-29(20-43)14-30(13-28)21-43/h25-38H,3-24H2,1-2H3,(H,45,47)(H,46,48)
InChIKeyZYCVZMYYQYOWGJ-UHFFFAOYSA-N
XLogP7.52
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.02
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(1-adamantyl) 4-(methylcarbamoyl)-5-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]carbamoyl]cyclopentane-1,3-dicarboxylate?
The IUPAC name of bis(1-adamantyl) 4-(methylcarbamoyl)-5-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]carbamoyl]cyclopentane-1,3-dicarboxylate (CID 54572225) is bis(1-adamantyl) 4-(methylcarbamoyl)-5-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]carbamoyl]cyclopentane-1,3-dicarboxylate.
What is the SMILES notation for bis(1-adamantyl) 4-(methylcarbamoyl)-5-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]carbamoyl]cyclopentane-1,3-dicarboxylate?
The canonical SMILES for bis(1-adamantyl) 4-(methylcarbamoyl)-5-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]carbamoyl]cyclopentane-1,3-dicarboxylate is CNC(=O)C1C(C(=O)OC23CC4CC(CC(C4)C2)C3)CC(C(=O)OC23CC4CC(CC(C4)C2)C3)C1C(=O)NC1CCC(CC2CCC(C)CC2)CC1.
What is the InChIKey of bis(1-adamantyl) 4-(methylcarbamoyl)-5-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]carbamoyl]cyclopentane-1,3-dicarboxylate?
The InChIKey is ZYCVZMYYQYOWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H66N2O6/c1-25-3-5-26(6-4-25)11-27-7-9-34(10-8-27)46-40(48)38-36(42(50)52-44-22-31-15-32(23-44)17-33(16-31)24-44)18-35(37(38)39(47)45-2)41(49)51-43-19-28-12-29(20-43)14-30(13-28)21-43/h25-38H,3-24H2,1-2H3,(H,45,47)(H,46,48).
What are the key properties of bis(1-adamantyl) 4-(methylcarbamoyl)-5-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]carbamoyl]cyclopentane-1,3-dicarboxylate?
bis(1-adamantyl) 4-(methylcarbamoyl)-5-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]carbamoyl]cyclopentane-1,3-dicarboxylate has a molecular weight of 719.02 g/mol, XLogP of 7.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-adamantyl) 4-(methylcarbamoyl)-5-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]carbamoyl]cyclopentane-1,3-dicarboxylate is sourced from PubChem (CID 54572225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).