tert-butyl (2S)-4,4-difluoro-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C44H49F2N7O6 — CID 67682168

IUPACtert-butyl (2S)-4,4-difluoro-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6CC(F)(F)CN6C(=O)OC(C)(C)C)[nH]5)cc4)ccc3c2)[nH]1)C1CCOCC1
InChIInChI=1S/C44H49F2N7O6/c1-43(2,3)59-42(56)53-25-44(45,46)22-36(53)39-48-23-33(49-39)27-9-7-26(8-10-27)29-11-12-31-21-32(14-13-30(31)20-29)34-24-47-38(50-34)35-6-5-17-52(35)40(54)37(51-41(55)57-4)28-15-18-58-19-16-28/h7-14,20-21,23-24,28,35-37H,5-6,15-19,22,25H2,1-4H3,(H,47,50)(H,48,49)(H,51,55)/t35-,36-,37-/m0/s1
InChIKeyWHXXXXBZIJWFPU-FSEITFBQSA-N
MW809.92 g/mol
LogP8.42
Rot. Bonds8

About tert-butyl (2S)-4,4-difluoro-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-4,4-difluoro-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 67682168) has the molecular formula C44H49F2N7O6 and a molecular weight of 809.92 g/mol. Its IUPAC name is tert-butyl (2S)-4,4-difluoro-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4,4-difluoro-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID67682168
Molecular FormulaC44H49F2N7O6
Molecular Weight809.92 g/mol
Exact Mass809.37
IUPAC Nametert-butyl (2S)-4,4-difluoro-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6CC(F)(F)CN6C(=O)OC(C)(C)C)[nH]5)cc4)ccc3c2)[nH]1)C1CCOCC1
InChIInChI=1S/C44H49F2N7O6/c1-43(2,3)59-42(56)53-25-44(45,46)22-36(53)39-48-23-33(49-39)27-9-7-26(8-10-27)29-11-12-31-21-32(14-13-30(31)20-29)34-24-47-38(50-34)35-6-5-17-52(35)40(54)37(51-41(55)57-4)28-15-18-58-19-16-28/h7-14,20-21,23-24,28,35-37H,5-6,15-19,22,25H2,1-4H3,(H,47,50)(H,48,49)(H,51,55)/t35-,36-,37-/m0/s1
InChIKeyWHXXXXBZIJWFPU-FSEITFBQSA-N
XLogP8.42
TPSA154.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.92
LogP ≤ 58.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S)-4,4-difluoro-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4,4-difluoro-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4,4-difluoro-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 67682168) is tert-butyl (2S)-4,4-difluoro-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4,4-difluoro-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4,4-difluoro-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6CC(F)(F)CN6C(=O)OC(C)(C)C)[nH]5)cc4)ccc3c2)[nH]1)C1CCOCC1.
What is the InChIKey of tert-butyl (2S)-4,4-difluoro-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is WHXXXXBZIJWFPU-FSEITFBQSA-N. The full InChI is InChI=1S/C44H49F2N7O6/c1-43(2,3)59-42(56)53-25-44(45,46)22-36(53)39-48-23-33(49-39)27-9-7-26(8-10-27)29-11-12-31-21-32(14-13-30(31)20-29)34-24-47-38(50-34)35-6-5-17-52(35)40(54)37(51-41(55)57-4)28-15-18-58-19-16-28/h7-14,20-21,23-24,28,35-37H,5-6,15-19,22,25H2,1-4H3,(H,47,50)(H,48,49)(H,51,55)/t35-,36-,37-/m0/s1.
What are the key properties of tert-butyl (2S)-4,4-difluoro-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-4,4-difluoro-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 809.92 g/mol, XLogP of 8.42, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4,4-difluoro-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67682168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).