methyl N-[(2S)-5,5,5-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate;methyl N-[(2S)-5,5,5-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-5,5,5-trifluoro-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate;(2S)-5,5,5-trifluoro-2-(methoxycarbonylamino)pentanoic acid

C80H90F12N16O13 — CID 158046164

About methyl N-[(2S)-5,5,5-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate;methyl N-[(2S)-5,5,5-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-5,5,5-trifluoro-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate;(2S)-5,5,5-trifluoro-2-(methoxycarbonylamino)pentanoic acid

methyl N-[(2S)-5,5,5-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate;methyl N-[(2S)-5,5,5-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-5,5,5-trifluoro-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate;(2S)-5,5,5-trifluoro-2-(methoxycarbonylamino)pentanoic acid (PubChem CID 158046164) has the molecular formula C80H90F12N16O13 and a molecular weight of 1711.67 g/mol. Its IUPAC name is methyl N-[(2S)-5,5,5-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate;methyl N-[(2S)-5,5,5-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-5,5,5-trifluoro-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate;(2S)-5,5,5-trifluoro-2-(methoxycarbonylamino)pentanoic acid.

Molecular Properties

• Compound Name: methyl N-[(2S)-5,5,5-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate;methyl N-[(2S)-5,5,5-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-5,5,5-trifluoro-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate;(2S)-5,5,5-trifluoro-2-(methoxycarbonylamino)pentanoic acid
• PubChem CID: 158046164
• Molecular Formula: C80H90F12N16O13
• Molecular Weight: 1711.67 g/mol
• Exact Mass: 1710.67
• IUPAC Name: methyl N-[(2S)-5,5,5-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate;methyl N-[(2S)-5,5,5-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-5,5,5-trifluoro-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate;(2S)-5,5,5-trifluoro-2-(methoxycarbonylamino)pentanoic acid
• SMILES: COC(=O)N[C@@H](CCC(F)(F)F)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)cc2)[nH]1.COC(=O)N[C@@H](CCC(F)(F)F)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](CCC(F)(F)F)NC(=O)OC)[nH]4)cc3)cc2)[nH]1.COC(=O)N[C@@H](CCC(F)(F)F)C(=O)O
• InChI: InChI=1S/C40H44F6N8O6.C33H36F3N7O3.C7H10F3NO4/c1-59-37(57)51-27(15-17-39(41,42)43)35(55)53-19-3-5-31(53)33-47-21-29(49-33)25-11-7-23(8-12-25)24-9-13-26(14-10-24)30-22-48-34(50-30)32-6-4-20-54(32)36(56)28(52-38(58)60-2)16-18-40(44,45)46;1-46-32(45)42-25(14-15-33(34,35)36)31(44)43-17-3-5-28(43)30-39-19-27(41-30)23-12-8-21(9-13-23)20-6-10-22(11-7-20)26-18-38-29(40-26)24-4-2-16-37-24;1-15-6(14)11-4(5(12)13)2-3-7(8,9)10/h7-14,21-22,27-28,31-32H,3-6,15-20H2,1-2H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58);6-13,18-19,24-25,28,37H,2-5,14-17H2,1H3,(H,38,40)(H,39,41)(H,42,45);4H,2-3H2,1H3,(H,11,14)(H,12,13)/t27-,28-,31-,32-;24-,25-,28-;4-/m000/s1
• InChIKey: FIYAFCKFSLWSIK-QQLFCTAFSA-N
• XLogP: 15.02
• TPSA: 378.30 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1711.67
LogP ≤ 5	15.02
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-5,5,5-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate;methyl N-[(2S)-5,5,5-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-5,5,5-trifluoro-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate;(2S)-5,5,5-trifluoro-2-(methoxycarbonylamino)pentanoic acid?

The IUPAC name of methyl N-[(2S)-5,5,5-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate;methyl N-[(2S)-5,5,5-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-5,5,5-trifluoro-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate;(2S)-5,5,5-trifluoro-2-(methoxycarbonylamino)pentanoic acid (CID 158046164) is methyl N-[(2S)-5,5,5-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate;methyl N-[(2S)-5,5,5-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-5,5,5-trifluoro-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate;(2S)-5,5,5-trifluoro-2-(methoxycarbonylamino)pentanoic acid.

What is the SMILES notation for methyl N-[(2S)-5,5,5-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate;methyl N-[(2S)-5,5,5-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-5,5,5-trifluoro-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate;(2S)-5,5,5-trifluoro-2-(methoxycarbonylamino)pentanoic acid?

The canonical SMILES for methyl N-[(2S)-5,5,5-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate;methyl N-[(2S)-5,5,5-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-5,5,5-trifluoro-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate;(2S)-5,5,5-trifluoro-2-(methoxycarbonylamino)pentanoic acid is COC(=O)N[C@@H](CCC(F)(F)F)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)cc2)[nH]1.COC(=O)N[C@@H](CCC(F)(F)F)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](CCC(F)(F)F)NC(=O)OC)[nH]4)cc3)cc2)[nH]1.COC(=O)N[C@@H](CCC(F)(F)F)C(=O)O.

What is the InChIKey of methyl N-[(2S)-5,5,5-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate;methyl N-[(2S)-5,5,5-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-5,5,5-trifluoro-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate;(2S)-5,5,5-trifluoro-2-(methoxycarbonylamino)pentanoic acid?

The InChIKey is FIYAFCKFSLWSIK-QQLFCTAFSA-N. The full InChI is InChI=1S/C40H44F6N8O6.C33H36F3N7O3.C7H10F3NO4/c1-59-37(57)51-27(15-17-39(41,42)43)35(55)53-19-3-5-31(53)33-47-21-29(49-33)25-11-7-23(8-12-25)24-9-13-26(14-10-24)30-22-48-34(50-30)32-6-4-20-54(32)36(56)28(52-38(58)60-2)16-18-40(44,45)46;1-46-32(45)42-25(14-15-33(34,35)36)31(44)43-17-3-5-28(43)30-39-19-27(41-30)23-12-8-21(9-13-23)20-6-10-22(11-7-20)26-18-38-29(40-26)24-4-2-16-37-24;1-15-6(14)11-4(5(12)13)2-3-7(8,9)10/h7-14,21-22,27-28,31-32H,3-6,15-20H2,1-2H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58);6-13,18-19,24-25,28,37H,2-5,14-17H2,1H3,(H,38,40)(H,39,41)(H,42,45);4H,2-3H2,1H3,(H,11,14)(H,12,13)/t27-,28-,31-,32-;24-,25-,28-;4-/m000/s1.

What are the key properties of methyl N-[(2S)-5,5,5-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate;methyl N-[(2S)-5,5,5-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-5,5,5-trifluoro-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate;(2S)-5,5,5-trifluoro-2-(methoxycarbonylamino)pentanoic acid?

methyl N-[(2S)-5,5,5-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate;methyl N-[(2S)-5,5,5-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-5,5,5-trifluoro-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate;(2S)-5,5,5-trifluoro-2-(methoxycarbonylamino)pentanoic acid has a molecular weight of 1711.67 g/mol, XLogP of 15.02, 26 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-5,5,5-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate;methyl N-[(2S)-5,5,5-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-5,5,5-trifluoro-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate;(2S)-5,5,5-trifluoro-2-(methoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 158046164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).