tert-butyl (3R)-4-[5-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-3-methylpiperazine-1-carboxylate

C43H51F3N8O7 — CID 67517144

About tert-butyl (3R)-4-[5-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-3-methylpiperazine-1-carboxylate

tert-butyl (3R)-4-[5-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-3-methylpiperazine-1-carboxylate (PubChem CID 67517144) has the molecular formula C43H51F3N8O7 and a molecular weight of 848.92 g/mol. Its IUPAC name is tert-butyl (3R)-4-[5-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-4-[5-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-3-methylpiperazine-1-carboxylate
• PubChem CID: 67517144
• Molecular Formula: C43H51F3N8O7
• Molecular Weight: 848.92 g/mol
• Exact Mass: 848.38
• IUPAC Name: tert-butyl (3R)-4-[5-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-3-methylpiperazine-1-carboxylate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(C(=O)Nc4ccc(N5CCN(C(=O)OC(C)(C)C)C[C@H]5C)nc4)cc3OC(F)(F)F)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C43H51F3N8O7/c1-25(2)36(51-40(57)59-7)39(56)54-18-8-9-33(54)37-48-23-32(50-37)28-12-10-27(11-13-28)31-16-14-29(21-34(31)60-43(44,45)46)38(55)49-30-15-17-35(47-22-30)53-20-19-52(24-26(53)3)41(58)61-42(4,5)6/h10-17,21-23,25-26,33,36H,8-9,18-20,24H2,1-7H3,(H,48,50)(H,49,55)(H,51,57)/t26-,33?,36?/m1/s1
• InChIKey: CDJXNACLFXANJN-RCFCGOHCSA-N
• XLogP: 7.78
• TPSA: 171.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.92
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[5-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-3-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-4-[5-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-3-methylpiperazine-1-carboxylate (CID 67517144) is tert-butyl (3R)-4-[5-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-3-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-4-[5-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-3-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-4-[5-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-3-methylpiperazine-1-carboxylate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(C(=O)Nc4ccc(N5CCN(C(=O)OC(C)(C)C)C[C@H]5C)nc4)cc3OC(F)(F)F)cc2)[nH]1)C(C)C.

What is the InChIKey of tert-butyl (3R)-4-[5-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-3-methylpiperazine-1-carboxylate?

The InChIKey is CDJXNACLFXANJN-RCFCGOHCSA-N. The full InChI is InChI=1S/C43H51F3N8O7/c1-25(2)36(51-40(57)59-7)39(56)54-18-8-9-33(54)37-48-23-32(50-37)28-12-10-27(11-13-28)31-16-14-29(21-34(31)60-43(44,45)46)38(55)49-30-15-17-35(47-22-30)53-20-19-52(24-26(53)3)41(58)61-42(4,5)6/h10-17,21-23,25-26,33,36H,8-9,18-20,24H2,1-7H3,(H,48,50)(H,49,55)(H,51,57)/t26-,33?,36?/m1/s1.

What are the key properties of tert-butyl (3R)-4-[5-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-3-methylpiperazine-1-carboxylate?

tert-butyl (3R)-4-[5-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 848.92 g/mol, XLogP of 7.78, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-4-[5-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 67517144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).