tert-butyl (2S,5R)-4-[5-[[2-fluoro-4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-(trifluoromethoxy)carbamoyl]-2-pyridinyl]-2,5-dimethylpiperazine-1-carboxylate

C44H52F4N8O7 — CID 87421994

About tert-butyl (2S,5R)-4-[5-[[2-fluoro-4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-(trifluoromethoxy)carbamoyl]-2-pyridinyl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2S,5R)-4-[5-[[2-fluoro-4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-(trifluoromethoxy)carbamoyl]-2-pyridinyl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 87421994) has the molecular formula C44H52F4N8O7 and a molecular weight of 880.94 g/mol. Its IUPAC name is tert-butyl (2S,5R)-4-[5-[[2-fluoro-4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-(trifluoromethoxy)carbamoyl]-2-pyridinyl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,5R)-4-[5-[[2-fluoro-4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-(trifluoromethoxy)carbamoyl]-2-pyridinyl]-2,5-dimethylpiperazine-1-carboxylate
• PubChem CID: 87421994
• Molecular Formula: C44H52F4N8O7
• Molecular Weight: 880.94 g/mol
• Exact Mass: 880.39
• IUPAC Name: tert-butyl (2S,5R)-4-[5-[[2-fluoro-4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-(trifluoromethoxy)carbamoyl]-2-pyridinyl]-2,5-dimethylpiperazine-1-carboxylate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(N(OC(F)(F)F)C(=O)c4ccc(N5C[C@H](C)N(C(=O)OC(C)(C)C)C[C@H]5C)nc4)c(F)c3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C44H52F4N8O7/c1-25(2)37(52-41(59)61-8)40(58)53-19-9-10-35(53)38-50-22-33(51-38)29-13-11-28(12-14-29)30-15-17-34(32(45)20-30)56(63-44(46,47)48)39(57)31-16-18-36(49-21-31)54-23-27(4)55(24-26(54)3)42(60)62-43(5,6)7/h11-18,20-22,25-27,35,37H,9-10,19,23-24H2,1-8H3,(H,50,51)(H,52,59)/t26-,27+,35?,37?/m1/s1
• InChIKey: XHDCZBYGHANSFT-HWQHYMCGSA-N
• XLogP: 8.25
• TPSA: 162.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.94
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-4-[5-[[2-fluoro-4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-(trifluoromethoxy)carbamoyl]-2-pyridinyl]-2,5-dimethylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S,5R)-4-[5-[[2-fluoro-4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-(trifluoromethoxy)carbamoyl]-2-pyridinyl]-2,5-dimethylpiperazine-1-carboxylate (CID 87421994) is tert-butyl (2S,5R)-4-[5-[[2-fluoro-4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-(trifluoromethoxy)carbamoyl]-2-pyridinyl]-2,5-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,5R)-4-[5-[[2-fluoro-4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-(trifluoromethoxy)carbamoyl]-2-pyridinyl]-2,5-dimethylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,5R)-4-[5-[[2-fluoro-4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-(trifluoromethoxy)carbamoyl]-2-pyridinyl]-2,5-dimethylpiperazine-1-carboxylate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(N(OC(F)(F)F)C(=O)c4ccc(N5C[C@H](C)N(C(=O)OC(C)(C)C)C[C@H]5C)nc4)c(F)c3)cc2)[nH]1)C(C)C.

What is the InChIKey of tert-butyl (2S,5R)-4-[5-[[2-fluoro-4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-(trifluoromethoxy)carbamoyl]-2-pyridinyl]-2,5-dimethylpiperazine-1-carboxylate?

The InChIKey is XHDCZBYGHANSFT-HWQHYMCGSA-N. The full InChI is InChI=1S/C44H52F4N8O7/c1-25(2)37(52-41(59)61-8)40(58)53-19-9-10-35(53)38-50-22-33(51-38)29-13-11-28(12-14-29)30-15-17-34(32(45)20-30)56(63-44(46,47)48)39(57)31-16-18-36(49-21-31)54-23-27(4)55(24-26(54)3)42(60)62-43(5,6)7/h11-18,20-22,25-27,35,37H,9-10,19,23-24H2,1-8H3,(H,50,51)(H,52,59)/t26-,27+,35?,37?/m1/s1.

What are the key properties of tert-butyl (2S,5R)-4-[5-[[2-fluoro-4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-(trifluoromethoxy)carbamoyl]-2-pyridinyl]-2,5-dimethylpiperazine-1-carboxylate?

tert-butyl (2S,5R)-4-[5-[[2-fluoro-4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-(trifluoromethoxy)carbamoyl]-2-pyridinyl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 880.94 g/mol, XLogP of 8.25, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,5R)-4-[5-[[2-fluoro-4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-(trifluoromethoxy)carbamoyl]-2-pyridinyl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 87421994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).