tert-butyl 4-[[2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-1-benzofuran-2-carbonyl]-5-methyl-1H-indol-4-yl]methyl]piperazine-1-carboxylate

C36H42N6O6 — CID 171812323

About tert-butyl 4-[[2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-1-benzofuran-2-carbonyl]-5-methyl-1H-indol-4-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-1-benzofuran-2-carbonyl]-5-methyl-1H-indol-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 171812323) has the molecular formula C36H42N6O6 and a molecular weight of 654.77 g/mol. Its IUPAC name is tert-butyl 4-[[2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-1-benzofuran-2-carbonyl]-5-methyl-1H-indol-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-1-benzofuran-2-carbonyl]-5-methyl-1H-indol-4-yl]methyl]piperazine-1-carboxylate
• PubChem CID: 171812323
• Molecular Formula: C36H42N6O6
• Molecular Weight: 654.77 g/mol
• Exact Mass: 654.32
• IUPAC Name: tert-butyl 4-[[2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-1-benzofuran-2-carbonyl]-5-methyl-1H-indol-4-yl]methyl]piperazine-1-carboxylate
• SMILES: Cc1ccc2[nH]c(C(=O)c3cc4cc(NC(=O)Nc5cc(C(C)(C)C)on5)ccc4o3)cc2c1CN1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C36H42N6O6/c1-21-8-10-26-24(25(21)20-41-12-14-42(15-13-41)34(45)47-36(5,6)7)18-27(38-26)32(43)29-17-22-16-23(9-11-28(22)46-29)37-33(44)39-31-19-30(48-40-31)35(2,3)4/h8-11,16-19,38H,12-15,20H2,1-7H3,(H2,37,39,40,44)
• InChIKey: LPHSKPHAMCENKS-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 145.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.77
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-1-benzofuran-2-carbonyl]-5-methyl-1H-indol-4-yl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-1-benzofuran-2-carbonyl]-5-methyl-1H-indol-4-yl]methyl]piperazine-1-carboxylate (CID 171812323) is tert-butyl 4-[[2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-1-benzofuran-2-carbonyl]-5-methyl-1H-indol-4-yl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-1-benzofuran-2-carbonyl]-5-methyl-1H-indol-4-yl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-1-benzofuran-2-carbonyl]-5-methyl-1H-indol-4-yl]methyl]piperazine-1-carboxylate is Cc1ccc2[nH]c(C(=O)c3cc4cc(NC(=O)Nc5cc(C(C)(C)C)on5)ccc4o3)cc2c1CN1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[[2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-1-benzofuran-2-carbonyl]-5-methyl-1H-indol-4-yl]methyl]piperazine-1-carboxylate?

The InChIKey is LPHSKPHAMCENKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N6O6/c1-21-8-10-26-24(25(21)20-41-12-14-42(15-13-41)34(45)47-36(5,6)7)18-27(38-26)32(43)29-17-22-16-23(9-11-28(22)46-29)37-33(44)39-31-19-30(48-40-31)35(2,3)4/h8-11,16-19,38H,12-15,20H2,1-7H3,(H2,37,39,40,44).

What are the key properties of tert-butyl 4-[[2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-1-benzofuran-2-carbonyl]-5-methyl-1H-indol-4-yl]methyl]piperazine-1-carboxylate?

tert-butyl 4-[[2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-1-benzofuran-2-carbonyl]-5-methyl-1H-indol-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 654.77 g/mol, XLogP of 7.44, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-1-benzofuran-2-carbonyl]-5-methyl-1H-indol-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 171812323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).