tert-butyl 3-[[2-acetyloxypropanoyl-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-(tert-butylsulfinylamino)-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate

C41H56F3N5O6S — CID 123429240

About tert-butyl 3-[[2-acetyloxypropanoyl-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-(tert-butylsulfinylamino)-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl 3-[[2-acetyloxypropanoyl-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-(tert-butylsulfinylamino)-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 123429240) has the molecular formula C41H56F3N5O6S and a molecular weight of 803.99 g/mol. Its IUPAC name is tert-butyl 3-[[2-acetyloxypropanoyl-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-(tert-butylsulfinylamino)-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[2-acetyloxypropanoyl-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-(tert-butylsulfinylamino)-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
• PubChem CID: 123429240
• Molecular Formula: C41H56F3N5O6S
• Molecular Weight: 803.99 g/mol
• Exact Mass: 803.39
• IUPAC Name: tert-butyl 3-[[2-acetyloxypropanoyl-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-(tert-butylsulfinylamino)-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
• SMILES: CC(=O)OC(C)C(=O)N(CC1CN(C(=O)OC(C)(C)C)CC1F)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)CCNS(=O)C(C)(C)C
• InChI: InChI=1S/C41H56F3N5O6S/c1-26(54-27(2)50)37(51)49(23-29-22-48(24-33(29)44)38(52)55-39(3,4)5)35(41(9,10)18-19-45-56(53)40(6,7)8)36-46-34(31-20-30(42)16-17-32(31)43)25-47(36)21-28-14-12-11-13-15-28/h11-17,20,25-26,29,33,35,45H,18-19,21-24H2,1-10H3
• InChIKey: DCICYKJNMMDDCQ-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 123.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.99
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-acetyloxypropanoyl-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-(tert-butylsulfinylamino)-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[2-acetyloxypropanoyl-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-(tert-butylsulfinylamino)-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate (CID 123429240) is tert-butyl 3-[[2-acetyloxypropanoyl-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-(tert-butylsulfinylamino)-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[2-acetyloxypropanoyl-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-(tert-butylsulfinylamino)-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[2-acetyloxypropanoyl-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-(tert-butylsulfinylamino)-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate is CC(=O)OC(C)C(=O)N(CC1CN(C(=O)OC(C)(C)C)CC1F)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)CCNS(=O)C(C)(C)C.

What is the InChIKey of tert-butyl 3-[[2-acetyloxypropanoyl-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-(tert-butylsulfinylamino)-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate?

The InChIKey is DCICYKJNMMDDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56F3N5O6S/c1-26(54-27(2)50)37(51)49(23-29-22-48(24-33(29)44)38(52)55-39(3,4)5)35(41(9,10)18-19-45-56(53)40(6,7)8)36-46-34(31-20-30(42)16-17-32(31)43)25-47(36)21-28-14-12-11-13-15-28/h11-17,20,25-26,29,33,35,45H,18-19,21-24H2,1-10H3.

What are the key properties of tert-butyl 3-[[2-acetyloxypropanoyl-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-(tert-butylsulfinylamino)-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate?

tert-butyl 3-[[2-acetyloxypropanoyl-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-(tert-butylsulfinylamino)-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 803.99 g/mol, XLogP of 7.37, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[2-acetyloxypropanoyl-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-(tert-butylsulfinylamino)-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 123429240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).