tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C58H66F3N9O8S2 — CID 166111004

About tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 166111004) has the molecular formula C58H66F3N9O8S2 and a molecular weight of 1138.35 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 166111004
• Molecular Formula: C58H66F3N9O8S2
• Molecular Weight: 1138.35 g/mol
• Exact Mass: 1137.44
• IUPAC Name: tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCN3CCC(CNC(=O)c4cccc(-c5noc(C(F)(F)F)n5)c4)(c4nc(-c5ccccc5)cs4)CC3)c2)cs1)C1CCCCC1)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C58H66F3N9O8S2/c1-36(68(5)55(75)77-56(2,3)4)49(72)65-46(38-17-10-7-11-18-38)52(74)70-26-14-23-45(70)51-63-44(34-79-51)47(71)39-19-13-22-42(32-39)76-30-29-69-27-24-57(25-28-69,54-64-43(33-80-54)37-15-8-6-9-16-37)35-62-50(73)41-21-12-20-40(31-41)48-66-53(78-67-48)58(59,60)61/h6,8-9,12-13,15-16,19-22,31-34,36,38,45-46H,7,10-11,14,17-18,23-30,35H2,1-5H3,(H,62,73)(H,65,72)/t36-,45-,46-/m0/s1
• InChIKey: GGADRSFTVKHING-LUYRAKKNSA-N
• XLogP: 10.39
• TPSA: 202.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1138.35
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 166111004) is tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCN3CCC(CNC(=O)c4cccc(-c5noc(C(F)(F)F)n5)c4)(c4nc(-c5ccccc5)cs4)CC3)c2)cs1)C1CCCCC1)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is GGADRSFTVKHING-LUYRAKKNSA-N. The full InChI is InChI=1S/C58H66F3N9O8S2/c1-36(68(5)55(75)77-56(2,3)4)49(72)65-46(38-17-10-7-11-18-38)52(74)70-26-14-23-45(70)51-63-44(34-79-51)47(71)39-19-13-22-42(32-39)76-30-29-69-27-24-57(25-28-69,54-64-43(33-80-54)37-15-8-6-9-16-37)35-62-50(73)41-21-12-20-40(31-41)48-66-53(78-67-48)58(59,60)61/h6,8-9,12-13,15-16,19-22,31-34,36,38,45-46H,7,10-11,14,17-18,23-30,35H2,1-5H3,(H,62,73)(H,65,72)/t36-,45-,46-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 1138.35 g/mol, XLogP of 10.39, 18 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 166111004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).