tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-methyl-3-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C53H70F2N8O11S — CID 155595796

About tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-methyl-3-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-methyl-3-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 155595796) has the molecular formula C53H70F2N8O11S and a molecular weight of 1065.25 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-methyl-3-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-methyl-3-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 155595796
• Molecular Formula: C53H70F2N8O11S
• Molecular Weight: 1065.25 g/mol
• Exact Mass: 1064.49
• IUPAC Name: tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-methyl-3-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: C[C@@H](C(=O)N[C@H](C(=O)N1CCN(C(=O)c2c(OCCOCCOCCOc3cc(CN4CCC(Oc5ccnc6ccsc56)CC4)on3)c3cc(F)c(F)cc3n2C)CC1)C1CCCCC1)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C53H70F2N8O11S/c1-34(59(5)52(67)73-53(2,3)4)49(64)57-45(35-10-8-7-9-11-35)50(65)62-19-21-63(22-20-62)51(66)46-47(38-31-39(54)40(55)32-42(38)60(46)6)71-28-26-69-24-23-68-25-27-70-44-30-37(74-58-44)33-61-17-13-36(14-18-61)72-43-12-16-56-41-15-29-75-48(41)43/h12,15-16,29-32,34-36,45H,7-11,13-14,17-28,33H2,1-6H3,(H,57,64)/t34-,45-/m0/s1
• InChIKey: KCBVRENJKWHGDK-LEEIDUJMSA-N
• XLogP: 7.19
• TPSA: 192.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.25
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
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 N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-methyl-3-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-methyl-3-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 155595796) is tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-methyl-3-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-methyl-3-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-methyl-3-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is C[C@@H](C(=O)N[C@H](C(=O)N1CCN(C(=O)c2c(OCCOCCOCCOc3cc(CN4CCC(Oc5ccnc6ccsc56)CC4)on3)c3cc(F)c(F)cc3n2C)CC1)C1CCCCC1)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-methyl-3-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is KCBVRENJKWHGDK-LEEIDUJMSA-N. The full InChI is InChI=1S/C53H70F2N8O11S/c1-34(59(5)52(67)73-53(2,3)4)49(64)57-45(35-10-8-7-9-11-35)50(65)62-19-21-63(22-20-62)51(66)46-47(38-31-39(54)40(55)32-42(38)60(46)6)71-28-26-69-24-23-68-25-27-70-44-30-37(74-58-44)33-61-17-13-36(14-18-61)72-43-12-16-56-41-15-29-75-48(41)43/h12,15-16,29-32,34-36,45H,7-11,13-14,17-28,33H2,1-6H3,(H,57,64)/t34-,45-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-methyl-3-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-methyl-3-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 1065.25 g/mol, XLogP of 7.19, 21 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-methyl-3-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 155595796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).