ethyl 5-[[[(2S)-2-amino-3,3-dimethylbutanoyl]-[1-(oxan-4-ylmethyl)indazole-3-carbonyl]amino]methyl]-1,3,4-oxadiazole-2-carboxylate

C26H34N6O6 — CID 91390067

About ethyl 5-[[[(2S)-2-amino-3,3-dimethylbutanoyl]-[1-(oxan-4-ylmethyl)indazole-3-carbonyl]amino]methyl]-1,3,4-oxadiazole-2-carboxylate

ethyl 5-[[[(2S)-2-amino-3,3-dimethylbutanoyl]-[1-(oxan-4-ylmethyl)indazole-3-carbonyl]amino]methyl]-1,3,4-oxadiazole-2-carboxylate (PubChem CID 91390067) has the molecular formula C26H34N6O6 and a molecular weight of 526.59 g/mol. Its IUPAC name is ethyl 5-[[[(2S)-2-amino-3,3-dimethylbutanoyl]-[1-(oxan-4-ylmethyl)indazole-3-carbonyl]amino]methyl]-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[[[(2S)-2-amino-3,3-dimethylbutanoyl]-[1-(oxan-4-ylmethyl)indazole-3-carbonyl]amino]methyl]-1,3,4-oxadiazole-2-carboxylate
• PubChem CID: 91390067
• Molecular Formula: C26H34N6O6
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.25
• IUPAC Name: ethyl 5-[[[(2S)-2-amino-3,3-dimethylbutanoyl]-[1-(oxan-4-ylmethyl)indazole-3-carbonyl]amino]methyl]-1,3,4-oxadiazole-2-carboxylate
• SMILES: CCOC(=O)c1nnc(CN(C(=O)c2nn(CC3CCOCC3)c3ccccc23)C(=O)[C@@H](N)C(C)(C)C)o1
• InChI: InChI=1S/C26H34N6O6/c1-5-37-25(35)22-29-28-19(38-22)15-31(24(34)21(27)26(2,3)4)23(33)20-17-8-6-7-9-18(17)32(30-20)14-16-10-12-36-13-11-16/h6-9,16,21H,5,10-15,27H2,1-4H3/t21-/m1/s1
• InChIKey: DLWHYNLLABOSDO-OAQYLSRUSA-N
• XLogP: 2.57
• TPSA: 155.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[[(2S)-2-amino-3,3-dimethylbutanoyl]-[1-(oxan-4-ylmethyl)indazole-3-carbonyl]amino]methyl]-1,3,4-oxadiazole-2-carboxylate?

The IUPAC name of ethyl 5-[[[(2S)-2-amino-3,3-dimethylbutanoyl]-[1-(oxan-4-ylmethyl)indazole-3-carbonyl]amino]methyl]-1,3,4-oxadiazole-2-carboxylate (CID 91390067) is ethyl 5-[[[(2S)-2-amino-3,3-dimethylbutanoyl]-[1-(oxan-4-ylmethyl)indazole-3-carbonyl]amino]methyl]-1,3,4-oxadiazole-2-carboxylate.

What is the SMILES notation for ethyl 5-[[[(2S)-2-amino-3,3-dimethylbutanoyl]-[1-(oxan-4-ylmethyl)indazole-3-carbonyl]amino]methyl]-1,3,4-oxadiazole-2-carboxylate?

The canonical SMILES for ethyl 5-[[[(2S)-2-amino-3,3-dimethylbutanoyl]-[1-(oxan-4-ylmethyl)indazole-3-carbonyl]amino]methyl]-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(CN(C(=O)c2nn(CC3CCOCC3)c3ccccc23)C(=O)[C@@H](N)C(C)(C)C)o1.

What is the InChIKey of ethyl 5-[[[(2S)-2-amino-3,3-dimethylbutanoyl]-[1-(oxan-4-ylmethyl)indazole-3-carbonyl]amino]methyl]-1,3,4-oxadiazole-2-carboxylate?

The InChIKey is DLWHYNLLABOSDO-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H34N6O6/c1-5-37-25(35)22-29-28-19(38-22)15-31(24(34)21(27)26(2,3)4)23(33)20-17-8-6-7-9-18(17)32(30-20)14-16-10-12-36-13-11-16/h6-9,16,21H,5,10-15,27H2,1-4H3/t21-/m1/s1.

What are the key properties of ethyl 5-[[[(2S)-2-amino-3,3-dimethylbutanoyl]-[1-(oxan-4-ylmethyl)indazole-3-carbonyl]amino]methyl]-1,3,4-oxadiazole-2-carboxylate?

ethyl 5-[[[(2S)-2-amino-3,3-dimethylbutanoyl]-[1-(oxan-4-ylmethyl)indazole-3-carbonyl]amino]methyl]-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 526.59 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[[[(2S)-2-amino-3,3-dimethylbutanoyl]-[1-(oxan-4-ylmethyl)indazole-3-carbonyl]amino]methyl]-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 91390067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).