tert-butyl (2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate

C44H51F3N6O5 — CID 86705978

About tert-butyl (2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate (PubChem CID 86705978) has the molecular formula C44H51F3N6O5 and a molecular weight of 800.92 g/mol. Its IUPAC name is tert-butyl (2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate
• PubChem CID: 86705978
• Molecular Formula: C44H51F3N6O5
• Molecular Weight: 800.92 g/mol
• Exact Mass: 800.39
• IUPAC Name: tert-butyl (2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate
• SMILES: CCN(CC)c1ccc(NC(=O)c2cccc(C(=O)N(C)CCN3CCC[C@H]3C(=O)OC(C)(C)C)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
• InChI: InChI=1S/C44H51F3N6O5/c1-7-52(8-2)34-17-18-36(35(27-34)37-26-31(19-20-48-37)39(54)49-28-29-12-9-15-33(24-29)44(45,46)47)50-40(55)30-13-10-14-32(25-30)41(56)51(6)22-23-53-21-11-16-38(53)42(57)58-43(3,4)5/h9-10,12-15,17-20,24-27,38H,7-8,11,16,21-23,28H2,1-6H3,(H,49,54)(H,50,55)/t38-/m0/s1
• InChIKey: HZDVGKMKTOHJBX-LHEWISCISA-N
• XLogP: 7.67
• TPSA: 124.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.92
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate?

The IUPAC name of tert-butyl (2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate (CID 86705978) is tert-butyl (2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for tert-butyl (2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate?

The canonical SMILES for tert-butyl (2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate is CCN(CC)c1ccc(NC(=O)c2cccc(C(=O)N(C)CCN3CCC[C@H]3C(=O)OC(C)(C)C)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.

What is the InChIKey of tert-butyl (2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate?

The InChIKey is HZDVGKMKTOHJBX-LHEWISCISA-N. The full InChI is InChI=1S/C44H51F3N6O5/c1-7-52(8-2)34-17-18-36(35(27-34)37-26-31(19-20-48-37)39(54)49-28-29-12-9-15-33(24-29)44(45,46)47)50-40(55)30-13-10-14-32(25-30)41(56)51(6)22-23-53-21-11-16-38(53)42(57)58-43(3,4)5/h9-10,12-15,17-20,24-27,38H,7-8,11,16,21-23,28H2,1-6H3,(H,49,54)(H,50,55)/t38-/m0/s1.

What are the key properties of tert-butyl (2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate?

tert-butyl (2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate has a molecular weight of 800.92 g/mol, XLogP of 7.67, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 86705978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).