2-[[1-[4-[2-(2,5-dihydro-1H-imidazol-2-yl)ethylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid

C38H46N6O6 — CID 57166096

About 2-[[1-[4-[2-(2,5-dihydro-1H-imidazol-2-yl)ethylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid

2-[[1-[4-[2-(2,5-dihydro-1H-imidazol-2-yl)ethylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid (PubChem CID 57166096) has the molecular formula C38H46N6O6 and a molecular weight of 682.82 g/mol. Its IUPAC name is 2-[[1-[4-[2-(2,5-dihydro-1H-imidazol-2-yl)ethylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[1-[4-[2-(2,5-dihydro-1H-imidazol-2-yl)ethylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid
• PubChem CID: 57166096
• Molecular Formula: C38H46N6O6
• Molecular Weight: 682.82 g/mol
• Exact Mass: 682.35
• IUPAC Name: 2-[[1-[4-[2-(2,5-dihydro-1H-imidazol-2-yl)ethylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid
• SMILES: COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccc(C(=O)NCCC2N=CCN2)cc1C(C)C
• InChI: InChI=1S/C38H46N6O6/c1-21(2)27-19-24(35(45)41-11-10-33-39-12-13-40-33)8-9-29(27)44-30(34-31(49-3)6-5-7-32(34)50-4)20-28(43-44)36(46)42-38(37(47)48)25-15-22-14-23(17-25)18-26(38)16-22/h5-9,12,19-23,25-26,33,40H,10-11,13-18H2,1-4H3,(H,41,45)(H,42,46)(H,47,48)
• InChIKey: QDQSRPMYKFNBPN-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 156.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.82
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-[2-(2,5-dihydro-1H-imidazol-2-yl)ethylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid?

The IUPAC name of 2-[[1-[4-[2-(2,5-dihydro-1H-imidazol-2-yl)ethylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid (CID 57166096) is 2-[[1-[4-[2-(2,5-dihydro-1H-imidazol-2-yl)ethylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid.

What is the SMILES notation for 2-[[1-[4-[2-(2,5-dihydro-1H-imidazol-2-yl)ethylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid?

The canonical SMILES for 2-[[1-[4-[2-(2,5-dihydro-1H-imidazol-2-yl)ethylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid is COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccc(C(=O)NCCC2N=CCN2)cc1C(C)C.

What is the InChIKey of 2-[[1-[4-[2-(2,5-dihydro-1H-imidazol-2-yl)ethylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid?

The InChIKey is QDQSRPMYKFNBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N6O6/c1-21(2)27-19-24(35(45)41-11-10-33-39-12-13-40-33)8-9-29(27)44-30(34-31(49-3)6-5-7-32(34)50-4)20-28(43-44)36(46)42-38(37(47)48)25-15-22-14-23(17-25)18-26(38)16-22/h5-9,12,19-23,25-26,33,40H,10-11,13-18H2,1-4H3,(H,41,45)(H,42,46)(H,47,48).

What are the key properties of 2-[[1-[4-[2-(2,5-dihydro-1H-imidazol-2-yl)ethylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid?

2-[[1-[4-[2-(2,5-dihydro-1H-imidazol-2-yl)ethylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid has a molecular weight of 682.82 g/mol, XLogP of 4.81, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[4-[2-(2,5-dihydro-1H-imidazol-2-yl)ethylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid is sourced from PubChem (CID 57166096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).