bis(1-carbamoyl-2-adamantyl) 3,3-dimethylpentanedioate

C29H42N2O6 — CID 90891582

IUPACbis(1-carbamoyl-2-adamantyl) 3,3-dimethylpentanedioate
SMILESCC(C)(CC(=O)OC1C2CC3CC(C2)CC1(C(N)=O)C3)CC(=O)OC1C2CC3CC(C2)CC1(C(N)=O)C3
InChIInChI=1S/C29H42N2O6/c1-27(2,13-21(32)36-23-19-5-15-3-16(6-19)10-28(23,9-15)25(30)34)14-22(33)37-24-20-7-17-4-18(8-20)12-29(24,11-17)26(31)35/h15-20,23-24H,3-14H2,1-2H3,(H2,30,34)(H2,31,35)
InChIKeyTZHDJUSZUZYSKC-UHFFFAOYSA-N
MW514.66 g/mol
LogP3.24
Rot. Bonds8

About bis(1-carbamoyl-2-adamantyl) 3,3-dimethylpentanedioate

bis(1-carbamoyl-2-adamantyl) 3,3-dimethylpentanedioate (PubChem CID 90891582) has the molecular formula C29H42N2O6 and a molecular weight of 514.66 g/mol. Its IUPAC name is bis(1-carbamoyl-2-adamantyl) 3,3-dimethylpentanedioate.

Molecular Properties

Compound Namebis(1-carbamoyl-2-adamantyl) 3,3-dimethylpentanedioate
PubChem CID90891582
Molecular FormulaC29H42N2O6
Molecular Weight514.66 g/mol
Exact Mass514.30
IUPAC Namebis(1-carbamoyl-2-adamantyl) 3,3-dimethylpentanedioate
SMILESCC(C)(CC(=O)OC1C2CC3CC(C2)CC1(C(N)=O)C3)CC(=O)OC1C2CC3CC(C2)CC1(C(N)=O)C3
InChIInChI=1S/C29H42N2O6/c1-27(2,13-21(32)36-23-19-5-15-3-16(6-19)10-28(23,9-15)25(30)34)14-22(33)37-24-20-7-17-4-18(8-20)12-29(24,11-17)26(31)35/h15-20,23-24H,3-14H2,1-2H3,(H2,30,34)(H2,31,35)
InChIKeyTZHDJUSZUZYSKC-UHFFFAOYSA-N
XLogP3.24
TPSA138.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.66
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyladamantane-1-carboxamide
CID 18421545
[(2S,7S)-1-carbamoyl-2-adamantyl] N-benzylcarbamate
CID 91600433
2-adamantyloxymethyl 2-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
CID 158617836
1-carbamoyladamantane-2-carboxylic acid
CID 90958779
(1-carbamoyl-2-adamantyl) 1-[2-(methanesulfonamido)ethyl]pyrrolidine-2-carboxylate
CID 91465141
1-O-tert-butyl 2-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] adamantane-1,2-dicarboxylate
CID 22239577
2-(propanoylamino)adamantane-1-carboxamide
CID 90910362
(1-carbamoyl-2-adamantyl) 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 90698126
diethyl adamantane-1,2-dicarboxylate
CID 68742806
(1-carbamoyl-2-adamantyl) 1-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxylate
CID 90840785
2-adamantyloxymethyl propanoate
CID 89187073
adamantane-1-carboxamide
CID 21686

Frequently Asked Questions

What is the IUPAC name of bis(1-carbamoyl-2-adamantyl) 3,3-dimethylpentanedioate?
The IUPAC name of bis(1-carbamoyl-2-adamantyl) 3,3-dimethylpentanedioate (CID 90891582) is bis(1-carbamoyl-2-adamantyl) 3,3-dimethylpentanedioate.
What is the SMILES notation for bis(1-carbamoyl-2-adamantyl) 3,3-dimethylpentanedioate?
The canonical SMILES for bis(1-carbamoyl-2-adamantyl) 3,3-dimethylpentanedioate is CC(C)(CC(=O)OC1C2CC3CC(C2)CC1(C(N)=O)C3)CC(=O)OC1C2CC3CC(C2)CC1(C(N)=O)C3.
What is the InChIKey of bis(1-carbamoyl-2-adamantyl) 3,3-dimethylpentanedioate?
The InChIKey is TZHDJUSZUZYSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O6/c1-27(2,13-21(32)36-23-19-5-15-3-16(6-19)10-28(23,9-15)25(30)34)14-22(33)37-24-20-7-17-4-18(8-20)12-29(24,11-17)26(31)35/h15-20,23-24H,3-14H2,1-2H3,(H2,30,34)(H2,31,35).
What are the key properties of bis(1-carbamoyl-2-adamantyl) 3,3-dimethylpentanedioate?
bis(1-carbamoyl-2-adamantyl) 3,3-dimethylpentanedioate has a molecular weight of 514.66 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-carbamoyl-2-adamantyl) 3,3-dimethylpentanedioate is sourced from PubChem (CID 90891582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).