molecular hydrogen;2,6,6-trimethyl-4-[5-[(5-methyl-1H-imidazole-2-carbonyl)amino]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]oxane-2-carboxylic acid;2,6,6-trimethyl-4-[5-[(5-methyl-1H-imidazole-2-carbonyl)amino]-6-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]oxane-2-carboxylic acid

C54H80N8O8 — CID 157312011

About molecular hydrogen;2,6,6-trimethyl-4-[5-[(5-methyl-1H-imidazole-2-carbonyl)amino]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]oxane-2-carboxylic acid;2,6,6-trimethyl-4-[5-[(5-methyl-1H-imidazole-2-carbonyl)amino]-6-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]oxane-2-carboxylic acid

molecular hydrogen;2,6,6-trimethyl-4-[5-[(5-methyl-1H-imidazole-2-carbonyl)amino]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]oxane-2-carboxylic acid;2,6,6-trimethyl-4-[5-[(5-methyl-1H-imidazole-2-carbonyl)amino]-6-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]oxane-2-carboxylic acid (PubChem CID 157312011) has the molecular formula C54H80N8O8 and a molecular weight of 977.33 g/mol. Its IUPAC name is molecular hydrogen;2,6,6-trimethyl-4-[5-[(5-methyl-1H-imidazole-2-carbonyl)amino]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]oxane-2-carboxylic acid;2,6,6-trimethyl-4-[5-[(5-methyl-1H-imidazole-2-carbonyl)amino]-6-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: molecular hydrogen;2,6,6-trimethyl-4-[5-[(5-methyl-1H-imidazole-2-carbonyl)amino]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]oxane-2-carboxylic acid;2,6,6-trimethyl-4-[5-[(5-methyl-1H-imidazole-2-carbonyl)amino]-6-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]oxane-2-carboxylic acid
• PubChem CID: 157312011
• Molecular Formula: C54H80N8O8
• Molecular Weight: 977.33 g/mol
• Exact Mass: 976.66
• IUPAC Name: molecular hydrogen;2,6,6-trimethyl-4-[5-[(5-methyl-1H-imidazole-2-carbonyl)amino]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]oxane-2-carboxylic acid;2,6,6-trimethyl-4-[5-[(5-methyl-1H-imidazole-2-carbonyl)amino]-6-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]oxane-2-carboxylic acid
• SMILES: [2H]C1=C(c2nc(C3CC(C)(C)OC(C)(C(=O)O)C3)ccc2NC(=O)c2ncc(C)[nH]2)C([2H])([2H])C([2H])C(C)(C)C1.[2H]C1=C(c2nc(C3CC(C)(C)OC(C)(C(=O)O)C3)ccc2NC(=O)c2ncc(C)[nH]2)C([2H])([2H])CC(C)(C)C1[2H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/2C27H36N4O4.4H2/c2*1-16-15-28-22(29-16)23(32)31-20-8-7-19(30-21(20)17-9-11-25(2,3)12-10-17)18-13-26(4,5)35-27(6,14-18)24(33)34;;;;/h2*7-9,15,18H,10-14H2,1-6H3,(H,28,29)(H,31,32)(H,33,34);4*1H/i9D,10D2,12D;9D,10D2,11D
• InChIKey: BDDLSNJQCWOLRK-RSWXOWGESA-N
• XLogP: 11.93
• TPSA: 234.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.33
LogP ≤ 5	11.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;2,6,6-trimethyl-4-[5-[(5-methyl-1H-imidazole-2-carbonyl)amino]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]oxane-2-carboxylic acid;2,6,6-trimethyl-4-[5-[(5-methyl-1H-imidazole-2-carbonyl)amino]-6-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]oxane-2-carboxylic acid?

The IUPAC name of molecular hydrogen;2,6,6-trimethyl-4-[5-[(5-methyl-1H-imidazole-2-carbonyl)amino]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]oxane-2-carboxylic acid;2,6,6-trimethyl-4-[5-[(5-methyl-1H-imidazole-2-carbonyl)amino]-6-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]oxane-2-carboxylic acid (CID 157312011) is molecular hydrogen;2,6,6-trimethyl-4-[5-[(5-methyl-1H-imidazole-2-carbonyl)amino]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]oxane-2-carboxylic acid;2,6,6-trimethyl-4-[5-[(5-methyl-1H-imidazole-2-carbonyl)amino]-6-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]oxane-2-carboxylic acid.

What is the SMILES notation for molecular hydrogen;2,6,6-trimethyl-4-[5-[(5-methyl-1H-imidazole-2-carbonyl)amino]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]oxane-2-carboxylic acid;2,6,6-trimethyl-4-[5-[(5-methyl-1H-imidazole-2-carbonyl)amino]-6-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]oxane-2-carboxylic acid?

The canonical SMILES for molecular hydrogen;2,6,6-trimethyl-4-[5-[(5-methyl-1H-imidazole-2-carbonyl)amino]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]oxane-2-carboxylic acid;2,6,6-trimethyl-4-[5-[(5-methyl-1H-imidazole-2-carbonyl)amino]-6-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]oxane-2-carboxylic acid is [2H]C1=C(c2nc(C3CC(C)(C)OC(C)(C(=O)O)C3)ccc2NC(=O)c2ncc(C)[nH]2)C([2H])([2H])C([2H])C(C)(C)C1.[2H]C1=C(c2nc(C3CC(C)(C)OC(C)(C(=O)O)C3)ccc2NC(=O)c2ncc(C)[nH]2)C([2H])([2H])CC(C)(C)C1[2H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of molecular hydrogen;2,6,6-trimethyl-4-[5-[(5-methyl-1H-imidazole-2-carbonyl)amino]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]oxane-2-carboxylic acid;2,6,6-trimethyl-4-[5-[(5-methyl-1H-imidazole-2-carbonyl)amino]-6-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]oxane-2-carboxylic acid?

The InChIKey is BDDLSNJQCWOLRK-RSWXOWGESA-N. The full InChI is InChI=1S/2C27H36N4O4.4H2/c2*1-16-15-28-22(29-16)23(32)31-20-8-7-19(30-21(20)17-9-11-25(2,3)12-10-17)18-13-26(4,5)35-27(6,14-18)24(33)34;;;;/h2*7-9,15,18H,10-14H2,1-6H3,(H,28,29)(H,31,32)(H,33,34);4*1H/i9D,10D2,12D;9D,10D2,11D;;;;.

What are the key properties of molecular hydrogen;2,6,6-trimethyl-4-[5-[(5-methyl-1H-imidazole-2-carbonyl)amino]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]oxane-2-carboxylic acid;2,6,6-trimethyl-4-[5-[(5-methyl-1H-imidazole-2-carbonyl)amino]-6-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]oxane-2-carboxylic acid?

molecular hydrogen;2,6,6-trimethyl-4-[5-[(5-methyl-1H-imidazole-2-carbonyl)amino]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]oxane-2-carboxylic acid;2,6,6-trimethyl-4-[5-[(5-methyl-1H-imidazole-2-carbonyl)amino]-6-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]oxane-2-carboxylic acid has a molecular weight of 977.33 g/mol, XLogP of 11.93, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for molecular hydrogen;2,6,6-trimethyl-4-[5-[(5-methyl-1H-imidazole-2-carbonyl)amino]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]oxane-2-carboxylic acid;2,6,6-trimethyl-4-[5-[(5-methyl-1H-imidazole-2-carbonyl)amino]-6-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]oxane-2-carboxylic acid is sourced from PubChem (CID 157312011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).