2,2,2-trifluoroethyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[(2R)-2-methyl-11-[2-[(2S)-1-[(2S)-3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C55H60F6N8O6 — CID 126684861

About 2,2,2-trifluoroethyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[(2R)-2-methyl-11-[2-[(2S)-1-[(2S)-3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

2,2,2-trifluoroethyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[(2R)-2-methyl-11-[2-[(2S)-1-[(2S)-3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 126684861) has the molecular formula C55H60F6N8O6 and a molecular weight of 1043.12 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[(2R)-2-methyl-11-[2-[(2S)-1-[(2S)-3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2,2,2-trifluoroethyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[(2R)-2-methyl-11-[2-[(2S)-1-[(2S)-3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 126684861
• Molecular Formula: C55H60F6N8O6
• Molecular Weight: 1043.12 g/mol
• Exact Mass: 1042.45
• IUPAC Name: 2,2,2-trifluoroethyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[(2R)-2-methyl-11-[2-[(2S)-1-[(2S)-3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)[C@H](NC(=O)OCC(F)(F)F)C(=O)N1CCC[C@H]1c1nc2ccc(-c3cc4ccc3CCc3ccc(c(-c5ccc6nc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OCC(F)(F)F)C(C)C)[nH]c6c5)c3)C[C@H]4C)cc2[nH]1
• InChI: InChI=1S/C55H60F6N8O6/c1-29(2)46(66-52(72)74-27-54(56,57)58)50(70)68-20-6-8-44(68)48-62-40-18-16-36(25-42(40)64-48)38-23-32-10-12-33-14-15-34(31(5)22-35(38)13-11-32)24-39(33)37-17-19-41-43(26-37)65-49(63-41)45-9-7-21-69(45)51(71)47(30(3)4)67-53(73)75-28-55(59,60)61/h11,13-19,23-26,29-31,44-47H,6-10,12,20-22,27-28H2,1-5H3,(H,62,64)(H,63,65)(H,66,72)(H,67,73)/t31-,44+,45+,46+,47+/m1/s1
• InChIKey: LSZMNLHTKIOBTQ-UTEGUKKESA-N
• XLogP: 11.17
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1043.12
LogP ≤ 5	11.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[(2R)-2-methyl-11-[2-[(2S)-1-[(2S)-3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of 2,2,2-trifluoroethyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[(2R)-2-methyl-11-[2-[(2S)-1-[(2S)-3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 126684861) is 2,2,2-trifluoroethyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[(2R)-2-methyl-11-[2-[(2S)-1-[(2S)-3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for 2,2,2-trifluoroethyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[(2R)-2-methyl-11-[2-[(2S)-1-[(2S)-3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for 2,2,2-trifluoroethyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[(2R)-2-methyl-11-[2-[(2S)-1-[(2S)-3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCC(F)(F)F)C(=O)N1CCC[C@H]1c1nc2ccc(-c3cc4ccc3CCc3ccc(c(-c5ccc6nc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OCC(F)(F)F)C(C)C)[nH]c6c5)c3)C[C@H]4C)cc2[nH]1.

What is the InChIKey of 2,2,2-trifluoroethyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[(2R)-2-methyl-11-[2-[(2S)-1-[(2S)-3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is LSZMNLHTKIOBTQ-UTEGUKKESA-N. The full InChI is InChI=1S/C55H60F6N8O6/c1-29(2)46(66-52(72)74-27-54(56,57)58)50(70)68-20-6-8-44(68)48-62-40-18-16-36(25-42(40)64-48)38-23-32-10-12-33-14-15-34(31(5)22-35(38)13-11-32)24-39(33)37-17-19-41-43(26-37)65-49(63-41)45-9-7-21-69(45)51(71)47(30(3)4)67-53(73)75-28-55(59,60)61/h11,13-19,23-26,29-31,44-47H,6-10,12,20-22,27-28H2,1-5H3,(H,62,64)(H,63,65)(H,66,72)(H,67,73)/t31-,44+,45+,46+,47+/m1/s1.

What are the key properties of 2,2,2-trifluoroethyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[(2R)-2-methyl-11-[2-[(2S)-1-[(2S)-3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

2,2,2-trifluoroethyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[(2R)-2-methyl-11-[2-[(2S)-1-[(2S)-3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 1043.12 g/mol, XLogP of 11.17, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoroethyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[(2R)-2-methyl-11-[2-[(2S)-1-[(2S)-3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 126684861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).