tert-butyl (2S)-2-[6-[4-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate

C38H40F4N6O4 — CID 123148067

IUPACtert-butyl (2S)-2-[6-[4-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CC(F)(F)CN6C(=O)OC(C)(C)C)[nH]c5c4)cc3)cc2[nH]1
InChIInChI=1S/C38H40F4N6O4/c1-35(2,3)51-33(49)47-19-37(39,40)17-29(47)31-43-25-13-11-23(15-27(25)45-31)21-7-9-22(10-8-21)24-12-14-26-28(16-24)46-32(44-26)30-18-38(41,42)20-48(30)34(50)52-36(4,5)6/h7-16,29-30H,17-20H2,1-6H3,(H,43,45)(H,44,46)/t29-,30-/m0/s1
InChIKeyTWWKSPWNCSGLEZ-KYJUHHDHSA-N
MW720.77 g/mol
LogP9.41
Rot. Bonds4

About tert-butyl (2S)-2-[6-[4-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate

tert-butyl (2S)-2-[6-[4-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate (PubChem CID 123148067) has the molecular formula C38H40F4N6O4 and a molecular weight of 720.77 g/mol. Its IUPAC name is tert-butyl (2S)-2-[6-[4-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[6-[4-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate
PubChem CID123148067
Molecular FormulaC38H40F4N6O4
Molecular Weight720.77 g/mol
Exact Mass720.30
IUPAC Nametert-butyl (2S)-2-[6-[4-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CC(F)(F)CN6C(=O)OC(C)(C)C)[nH]c5c4)cc3)cc2[nH]1
InChIInChI=1S/C38H40F4N6O4/c1-35(2,3)51-33(49)47-19-37(39,40)17-29(47)31-43-25-13-11-23(15-27(25)45-31)21-7-9-22(10-8-21)24-12-14-26-28(16-24)46-32(44-26)30-18-38(41,42)20-48(30)34(50)52-36(4,5)6/h7-16,29-30H,17-20H2,1-6H3,(H,43,45)(H,44,46)/t29-,30-/m0/s1
InChIKeyTWWKSPWNCSGLEZ-KYJUHHDHSA-N
XLogP9.41
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.77
LogP ≤ 59.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-[6-[4-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[6-[4-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[6-[4-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate (CID 123148067) is tert-butyl (2S)-2-[6-[4-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[6-[4-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[6-[4-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CC(F)(F)CN6C(=O)OC(C)(C)C)[nH]c5c4)cc3)cc2[nH]1.
What is the InChIKey of tert-butyl (2S)-2-[6-[4-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate?
The InChIKey is TWWKSPWNCSGLEZ-KYJUHHDHSA-N. The full InChI is InChI=1S/C38H40F4N6O4/c1-35(2,3)51-33(49)47-19-37(39,40)17-29(47)31-43-25-13-11-23(15-27(25)45-31)21-7-9-22(10-8-21)24-12-14-26-28(16-24)46-32(44-26)30-18-38(41,42)20-48(30)34(50)52-36(4,5)6/h7-16,29-30H,17-20H2,1-6H3,(H,43,45)(H,44,46)/t29-,30-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[6-[4-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[6-[4-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate has a molecular weight of 720.77 g/mol, XLogP of 9.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[6-[4-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 123148067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).