tert-butyl 4-[3-[1-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-[1-[(2R)-4-methylpentan-2-yl]triazol-4-yl]benzoyl]piperazine-1-carboxylate

C30H42N8O6 — CID 70959755

About tert-butyl 4-[3-[1-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-[1-[(2R)-4-methylpentan-2-yl]triazol-4-yl]benzoyl]piperazine-1-carboxylate

tert-butyl 4-[3-[1-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-[1-[(2R)-4-methylpentan-2-yl]triazol-4-yl]benzoyl]piperazine-1-carboxylate (PubChem CID 70959755) has the molecular formula C30H42N8O6 and a molecular weight of 610.72 g/mol. Its IUPAC name is tert-butyl 4-[3-[1-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-[1-[(2R)-4-methylpentan-2-yl]triazol-4-yl]benzoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[1-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-[1-[(2R)-4-methylpentan-2-yl]triazol-4-yl]benzoyl]piperazine-1-carboxylate
• PubChem CID: 70959755
• Molecular Formula: C30H42N8O6
• Molecular Weight: 610.72 g/mol
• Exact Mass: 610.32
• IUPAC Name: tert-butyl 4-[3-[1-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-[1-[(2R)-4-methylpentan-2-yl]triazol-4-yl]benzoyl]piperazine-1-carboxylate
• SMILES: COC(=O)[C@@H](CO)n1cc(-c2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc(-c3cn([C@H](C)CC(C)C)nn3)c2)nn1
• InChI: InChI=1S/C30H42N8O6/c1-19(2)12-20(3)37-16-24(31-33-37)21-13-22(25-17-38(34-32-25)26(18-39)28(41)43-7)15-23(14-21)27(40)35-8-10-36(11-9-35)29(42)44-30(4,5)6/h13-17,19-20,26,39H,8-12,18H2,1-7H3/t20-,26-/m1/s1
• InChIKey: MSEATZVHZSMZKV-FQRUVTKNSA-N
• XLogP: 3.21
• TPSA: 157.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.72
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[1-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-[1-[(2R)-4-methylpentan-2-yl]triazol-4-yl]benzoyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[1-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-[1-[(2R)-4-methylpentan-2-yl]triazol-4-yl]benzoyl]piperazine-1-carboxylate (CID 70959755) is tert-butyl 4-[3-[1-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-[1-[(2R)-4-methylpentan-2-yl]triazol-4-yl]benzoyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[1-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-[1-[(2R)-4-methylpentan-2-yl]triazol-4-yl]benzoyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[1-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-[1-[(2R)-4-methylpentan-2-yl]triazol-4-yl]benzoyl]piperazine-1-carboxylate is COC(=O)[C@@H](CO)n1cc(-c2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc(-c3cn([C@H](C)CC(C)C)nn3)c2)nn1.

What is the InChIKey of tert-butyl 4-[3-[1-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-[1-[(2R)-4-methylpentan-2-yl]triazol-4-yl]benzoyl]piperazine-1-carboxylate?

The InChIKey is MSEATZVHZSMZKV-FQRUVTKNSA-N. The full InChI is InChI=1S/C30H42N8O6/c1-19(2)12-20(3)37-16-24(31-33-37)21-13-22(25-17-38(34-32-25)26(18-39)28(41)43-7)15-23(14-21)27(40)35-8-10-36(11-9-35)29(42)44-30(4,5)6/h13-17,19-20,26,39H,8-12,18H2,1-7H3/t20-,26-/m1/s1.

What are the key properties of tert-butyl 4-[3-[1-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-[1-[(2R)-4-methylpentan-2-yl]triazol-4-yl]benzoyl]piperazine-1-carboxylate?

tert-butyl 4-[3-[1-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-[1-[(2R)-4-methylpentan-2-yl]triazol-4-yl]benzoyl]piperazine-1-carboxylate has a molecular weight of 610.72 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[1-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-[1-[(2R)-4-methylpentan-2-yl]triazol-4-yl]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 70959755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).