tert-butyl 4-[3-[1-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-[1-[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]triazol-4-yl]benzoyl]piperazine-1-carboxylate

C37H46N8O9 — CID 140541169

About tert-butyl 4-[3-[1-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-[1-[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]triazol-4-yl]benzoyl]piperazine-1-carboxylate

tert-butyl 4-[3-[1-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-[1-[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]triazol-4-yl]benzoyl]piperazine-1-carboxylate (PubChem CID 140541169) has the molecular formula C37H46N8O9 and a molecular weight of 746.82 g/mol. Its IUPAC name is tert-butyl 4-[3-[1-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-[1-[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]triazol-4-yl]benzoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[1-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-[1-[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]triazol-4-yl]benzoyl]piperazine-1-carboxylate
• PubChem CID: 140541169
• Molecular Formula: C37H46N8O9
• Molecular Weight: 746.82 g/mol
• Exact Mass: 746.34
• IUPAC Name: tert-butyl 4-[3-[1-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-[1-[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-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](Cc4ccc(O)cc4)C(=O)OC(C)(C)C)nn3)c2)nn1
• InChI: InChI=1S/C37H46N8O9/c1-36(2,3)53-34(50)30(16-23-8-10-27(47)11-9-23)44-20-28(38-40-44)24-17-25(29-21-45(41-39-29)31(22-46)33(49)52-7)19-26(18-24)32(48)42-12-14-43(15-13-42)35(51)54-37(4,5)6/h8-11,17-21,30-31,46-47H,12-16,22H2,1-7H3/t30-,31-/m0/s1
• InChIKey: NLBUSKQGAUOJIO-CONSDPRKSA-N
• XLogP: 3.43
• TPSA: 204.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.82
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[3-[1-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-[1-[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]triazol-4-yl]benzoyl]piperazine-1-carboxylate (CID 140541169) is tert-butyl 4-[3-[1-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-[1-[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]triazol-4-yl]benzoyl]piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[3-[1-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-[1-[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-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](Cc4ccc(O)cc4)C(=O)OC(C)(C)C)nn3)c2)nn1.

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

The InChIKey is NLBUSKQGAUOJIO-CONSDPRKSA-N. The full InChI is InChI=1S/C37H46N8O9/c1-36(2,3)53-34(50)30(16-23-8-10-27(47)11-9-23)44-20-28(38-40-44)24-17-25(29-21-45(41-39-29)31(22-46)33(49)52-7)19-26(18-24)32(48)42-12-14-43(15-13-42)35(51)54-37(4,5)6/h8-11,17-21,30-31,46-47H,12-16,22H2,1-7H3/t30-,31-/m0/s1.

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

tert-butyl 4-[3-[1-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-[1-[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]triazol-4-yl]benzoyl]piperazine-1-carboxylate has a molecular weight of 746.82 g/mol, XLogP of 3.43, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[1-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-[1-[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]triazol-4-yl]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 140541169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).