tert-butyl (2R,5S)-2,5-dimethyl-4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate

C27H34N8O3 — CID 129261524

About tert-butyl (2R,5S)-2,5-dimethyl-4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate

tert-butyl (2R,5S)-2,5-dimethyl-4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 129261524) has the molecular formula C27H34N8O3 and a molecular weight of 518.62 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2,5-dimethyl-4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-2,5-dimethyl-4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
• PubChem CID: 129261524
• Molecular Formula: C27H34N8O3
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.28
• IUPAC Name: tert-butyl (2R,5S)-2,5-dimethyl-4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
• SMILES: Cc1noc(-c2ccc3nc(Nc4cc(CN5C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]5C)ccn4)[nH]c3c2)n1
• InChI: InChI=1S/C27H34N8O3/c1-16-14-35(26(36)37-27(4,5)6)17(2)13-34(16)15-19-9-10-28-23(11-19)32-25-30-21-8-7-20(12-22(21)31-25)24-29-18(3)33-38-24/h7-12,16-17H,13-15H2,1-6H3,(H2,28,30,31,32)/t16-,17+/m0/s1
• InChIKey: UVDKCMRYKCJOPL-DLBZAZTESA-N
• XLogP: 4.89
• TPSA: 125.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-2,5-dimethyl-4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R,5S)-2,5-dimethyl-4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (CID 129261524) is tert-butyl (2R,5S)-2,5-dimethyl-4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,5S)-2,5-dimethyl-4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,5S)-2,5-dimethyl-4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is Cc1noc(-c2ccc3nc(Nc4cc(CN5C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]5C)ccn4)[nH]c3c2)n1.

What is the InChIKey of tert-butyl (2R,5S)-2,5-dimethyl-4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?

The InChIKey is UVDKCMRYKCJOPL-DLBZAZTESA-N. The full InChI is InChI=1S/C27H34N8O3/c1-16-14-35(26(36)37-27(4,5)6)17(2)13-34(16)15-19-9-10-28-23(11-19)32-25-30-21-8-7-20(12-22(21)31-25)24-29-18(3)33-38-24/h7-12,16-17H,13-15H2,1-6H3,(H2,28,30,31,32)/t16-,17+/m0/s1.

What are the key properties of tert-butyl (2R,5S)-2,5-dimethyl-4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?

tert-butyl (2R,5S)-2,5-dimethyl-4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 518.62 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-2,5-dimethyl-4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 129261524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).