tert-butyl (2S,4S)-2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]-4-phenoxypyrrolidine-1-carboxylate

C36H35F3N4O5 — CID 71204333

IUPACtert-butyl (2S,4S)-2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]-4-phenoxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1
InChIInChI=1S/C36H35F3N4O5/c1-36(2,3)48-35(46)43-20-26(47-25-8-5-4-6-9-25)19-31(43)34(45)42-30(16-21-14-23(37)18-24(38)15-21)32-27(10-7-13-41-32)22-11-12-29(39)28(17-22)33(40)44/h4-15,17-18,26,30-31H,16,19-20H2,1-3H3,(H2,40,44)(H,42,45)/t26-,30-,31-/m0/s1
InChIKeyKGSKHAZBEQSPBL-JOYXZSCHSA-N
MW660.69 g/mol
LogP6.12
Rot. Bonds9

About tert-butyl (2S,4S)-2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]-4-phenoxypyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]-4-phenoxypyrrolidine-1-carboxylate (PubChem CID 71204333) has the molecular formula C36H35F3N4O5 and a molecular weight of 660.69 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]-4-phenoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]-4-phenoxypyrrolidine-1-carboxylate
PubChem CID71204333
Molecular FormulaC36H35F3N4O5
Molecular Weight660.69 g/mol
Exact Mass660.26
IUPAC Nametert-butyl (2S,4S)-2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]-4-phenoxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1
InChIInChI=1S/C36H35F3N4O5/c1-36(2,3)48-35(46)43-20-26(47-25-8-5-4-6-9-25)19-31(43)34(45)42-30(16-21-14-23(37)18-24(38)15-21)32-27(10-7-13-41-32)22-11-12-29(39)28(17-22)33(40)44/h4-15,17-18,26,30-31H,16,19-20H2,1-3H3,(H2,40,44)(H,42,45)/t26-,30-,31-/m0/s1
InChIKeyKGSKHAZBEQSPBL-JOYXZSCHSA-N
XLogP6.12
TPSA123.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.69
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S,4S)-2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]-4-phenoxypyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]-4-phenoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]-4-phenoxypyrrolidine-1-carboxylate (CID 71204333) is tert-butyl (2S,4S)-2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]-4-phenoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]-4-phenoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]-4-phenoxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1.
What is the InChIKey of tert-butyl (2S,4S)-2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]-4-phenoxypyrrolidine-1-carboxylate?
The InChIKey is KGSKHAZBEQSPBL-JOYXZSCHSA-N. The full InChI is InChI=1S/C36H35F3N4O5/c1-36(2,3)48-35(46)43-20-26(47-25-8-5-4-6-9-25)19-31(43)34(45)42-30(16-21-14-23(37)18-24(38)15-21)32-27(10-7-13-41-32)22-11-12-29(39)28(17-22)33(40)44/h4-15,17-18,26,30-31H,16,19-20H2,1-3H3,(H2,40,44)(H,42,45)/t26-,30-,31-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]-4-phenoxypyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]-4-phenoxypyrrolidine-1-carboxylate has a molecular weight of 660.69 g/mol, XLogP of 6.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]-4-phenoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 71204333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).