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

C55H74F2N8O12S — CID 155595844

About tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-methyl-4-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]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-4-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 155595844) has the molecular formula C55H74F2N8O12S and a molecular weight of 1109.30 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-methyl-4-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]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-4-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 155595844
• Molecular Formula: C55H74F2N8O12S
• Molecular Weight: 1109.30 g/mol
• Exact Mass: 1108.51
• IUPAC Name: tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-methyl-4-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]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)c2cc3c(OCCOCCOCCOCCOc4cc(CN5CCC(Oc6ccnc7ccsc67)CC5)on4)c(F)c(F)cc3n2C)CC1)C1CCCCC1)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C55H74F2N8O12S/c1-36(61(5)54(69)76-55(2,3)4)51(66)59-48(37-10-8-7-9-11-37)53(68)65-21-19-64(20-22-65)52(67)44-33-40-43(62(44)6)34-41(56)47(57)49(40)74-30-28-72-26-24-70-23-25-71-27-29-73-46-32-39(77-60-46)35-63-17-13-38(14-18-63)75-45-12-16-58-42-15-31-78-50(42)45/h12,15-16,31-34,36-38,48H,7-11,13-14,17-30,35H2,1-6H3,(H,59,66)/t36-,48-/m0/s1
• InChIKey: FSYZCTPUOLMWAJ-RLFKZRTMSA-N
• XLogP: 7.21
• TPSA: 201.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1109.30
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

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-4-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]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-4-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 155595844) is tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-methyl-4-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]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-4-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]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-4-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]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)c2cc3c(OCCOCCOCCOCCOc4cc(CN5CCC(Oc6ccnc7ccsc67)CC5)on4)c(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-4-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is FSYZCTPUOLMWAJ-RLFKZRTMSA-N. The full InChI is InChI=1S/C55H74F2N8O12S/c1-36(61(5)54(69)76-55(2,3)4)51(66)59-48(37-10-8-7-9-11-37)53(68)65-21-19-64(20-22-65)52(67)44-33-40-43(62(44)6)34-41(56)47(57)49(40)74-30-28-72-26-24-70-23-25-71-27-29-73-46-32-39(77-60-46)35-63-17-13-38(14-18-63)75-45-12-16-58-42-15-31-78-50(42)45/h12,15-16,31-34,36-38,48H,7-11,13-14,17-30,35H2,1-6H3,(H,59,66)/t36-,48-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-methyl-4-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]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-4-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 1109.30 g/mol, XLogP of 7.21, 24 rotatable bonds, 1 hydrogen bond donors, and 17 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-4-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 155595844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).