tert-butyl (2R,5R)-4-[2-[(2R)-4-(5,6-difluoro-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-2-methyl-5-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxymethyl]piperazine-1-carboxylate

C50H66F2N8O10S — CID 155595834

About tert-butyl (2R,5R)-4-[2-[(2R)-4-(5,6-difluoro-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-2-methyl-5-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxymethyl]piperazine-1-carboxylate

tert-butyl (2R,5R)-4-[2-[(2R)-4-(5,6-difluoro-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-2-methyl-5-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxymethyl]piperazine-1-carboxylate (PubChem CID 155595834) has the molecular formula C50H66F2N8O10S and a molecular weight of 1009.19 g/mol. Its IUPAC name is tert-butyl (2R,5R)-4-[2-[(2R)-4-(5,6-difluoro-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-2-methyl-5-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxymethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5R)-4-[2-[(2R)-4-(5,6-difluoro-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-2-methyl-5-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxymethyl]piperazine-1-carboxylate
• PubChem CID: 155595834
• Molecular Formula: C50H66F2N8O10S
• Molecular Weight: 1009.19 g/mol
• Exact Mass: 1008.46
• IUPAC Name: tert-butyl (2R,5R)-4-[2-[(2R)-4-(5,6-difluoro-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-2-methyl-5-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxymethyl]piperazine-1-carboxylate
• SMILES: C[C@@H]1CN(C(=O)c2cc3cc(F)c(F)cc3n2C)CCN1C(=O)CN1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1COCCOCCOCCOc1cc(CN2CCC(Oc3ccnc4ccsc34)CC2)on1
• InChI: InChI=1S/C50H66F2N8O10S/c1-33-27-57(48(62)43-24-35-23-39(51)40(52)26-42(35)55(43)6)14-15-59(33)46(61)31-58-28-34(2)60(49(63)69-50(3,4)5)29-36(58)32-66-19-18-64-16-17-65-20-21-67-45-25-38(70-54-45)30-56-12-8-37(9-13-56)68-44-7-11-53-41-10-22-71-47(41)44/h7,10-11,22-26,33-34,36-37H,8-9,12-21,27-32H2,1-6H3/t33-,34-,36-/m1/s1
• InChIKey: BPOSNAZEOPHFRN-LHZFNVEGSA-N
• XLogP: 6.21
• TPSA: 166.64 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.19
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R)-4-[2-[(2R)-4-(5,6-difluoro-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-2-methyl-5-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxymethyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R,5R)-4-[2-[(2R)-4-(5,6-difluoro-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-2-methyl-5-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxymethyl]piperazine-1-carboxylate (CID 155595834) is tert-butyl (2R,5R)-4-[2-[(2R)-4-(5,6-difluoro-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-2-methyl-5-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxymethyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,5R)-4-[2-[(2R)-4-(5,6-difluoro-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-2-methyl-5-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxymethyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,5R)-4-[2-[(2R)-4-(5,6-difluoro-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-2-methyl-5-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxymethyl]piperazine-1-carboxylate is C[C@@H]1CN(C(=O)c2cc3cc(F)c(F)cc3n2C)CCN1C(=O)CN1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1COCCOCCOCCOc1cc(CN2CCC(Oc3ccnc4ccsc34)CC2)on1.

What is the InChIKey of tert-butyl (2R,5R)-4-[2-[(2R)-4-(5,6-difluoro-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-2-methyl-5-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxymethyl]piperazine-1-carboxylate?

The InChIKey is BPOSNAZEOPHFRN-LHZFNVEGSA-N. The full InChI is InChI=1S/C50H66F2N8O10S/c1-33-27-57(48(62)43-24-35-23-39(51)40(52)26-42(35)55(43)6)14-15-59(33)46(61)31-58-28-34(2)60(49(63)69-50(3,4)5)29-36(58)32-66-19-18-64-16-17-65-20-21-67-45-25-38(70-54-45)30-56-12-8-37(9-13-56)68-44-7-11-53-41-10-22-71-47(41)44/h7,10-11,22-26,33-34,36-37H,8-9,12-21,27-32H2,1-6H3/t33-,34-,36-/m1/s1.

What are the key properties of tert-butyl (2R,5R)-4-[2-[(2R)-4-(5,6-difluoro-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-2-methyl-5-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxymethyl]piperazine-1-carboxylate?

tert-butyl (2R,5R)-4-[2-[(2R)-4-(5,6-difluoro-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-2-methyl-5-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxymethyl]piperazine-1-carboxylate has a molecular weight of 1009.19 g/mol, XLogP of 6.21, 19 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5R)-4-[2-[(2R)-4-(5,6-difluoro-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-2-methyl-5-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxymethyl]piperazine-1-carboxylate is sourced from PubChem (CID 155595834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).