tert-butyl (3R)-3-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-6-[[[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate

C34H49N5O6 — CID 122539015

About tert-butyl (3R)-3-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-6-[[[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-6-[[[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 122539015) has the molecular formula C34H49N5O6 and a molecular weight of 623.80 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-6-[[[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-6-[[[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 122539015
• Molecular Formula: C34H49N5O6
• Molecular Weight: 623.80 g/mol
• Exact Mass: 623.37
• IUPAC Name: tert-butyl (3R)-3-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-6-[[[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate
• SMILES: Cc1cc(-c2nc3ccc(CN[C@H](C(=O)OC(C)(C)C)[C@@H](C)O)cc3n2C[C@H]2CCCN(C(=O)OC(C)(C)C)C2)cn(C)c1=O
• InChI: InChI=1S/C34H49N5O6/c1-21-15-25(20-37(9)30(21)41)29-36-26-13-12-23(17-35-28(22(2)40)31(42)44-33(3,4)5)16-27(26)39(29)19-24-11-10-14-38(18-24)32(43)45-34(6,7)8/h12-13,15-16,20,22,24,28,35,40H,10-11,14,17-19H2,1-9H3/t22-,24+,28+/m1/s1
• InChIKey: IVBBJMSVCXCMPY-FUCNBRFFSA-N
• XLogP: 4.54
• TPSA: 127.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.80
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-6-[[[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-6-[[[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate (CID 122539015) is tert-butyl (3R)-3-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-6-[[[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-6-[[[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-6-[[[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate is Cc1cc(-c2nc3ccc(CN[C@H](C(=O)OC(C)(C)C)[C@@H](C)O)cc3n2C[C@H]2CCCN(C(=O)OC(C)(C)C)C2)cn(C)c1=O.

What is the InChIKey of tert-butyl (3R)-3-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-6-[[[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate?

The InChIKey is IVBBJMSVCXCMPY-FUCNBRFFSA-N. The full InChI is InChI=1S/C34H49N5O6/c1-21-15-25(20-37(9)30(21)41)29-36-26-13-12-23(17-35-28(22(2)40)31(42)44-33(3,4)5)16-27(26)39(29)19-24-11-10-14-38(18-24)32(43)45-34(6,7)8/h12-13,15-16,20,22,24,28,35,40H,10-11,14,17-19H2,1-9H3/t22-,24+,28+/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-6-[[[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate?

tert-butyl (3R)-3-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-6-[[[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 623.80 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-6-[[[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 122539015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).