N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(dimethylsulfamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propane-2-sulfonamide

C41H57N9O6S2 — CID 67146073

About N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(dimethylsulfamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propane-2-sulfonamide

N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(dimethylsulfamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propane-2-sulfonamide (PubChem CID 67146073) has the molecular formula C41H57N9O6S2 and a molecular weight of 836.10 g/mol. Its IUPAC name is N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(dimethylsulfamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propane-2-sulfonamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(dimethylsulfamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propane-2-sulfonamide
• PubChem CID: 67146073
• Molecular Formula: C41H57N9O6S2
• Molecular Weight: 836.10 g/mol
• Exact Mass: 835.39
• IUPAC Name: N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(dimethylsulfamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propane-2-sulfonamide
• SMILES: CC(C)[C@H](NS(=O)(=O)C(C)C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NS(=O)(=O)N(C)C)C(C)C)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C41H57N9O6S2/c1-25(2)36(46-57(53,54)27(5)6)40(51)49-21-9-11-34(49)38-42-23-32(44-38)30-17-13-28(14-18-30)29-15-19-31(20-16-29)33-24-43-39(45-33)35-12-10-22-50(35)41(52)37(26(3)4)47-58(55,56)48(7)8/h13-20,23-27,34-37,46-47H,9-12,21-22H2,1-8H3,(H,42,44)(H,43,45)/t34-,35-,36-,37-/m0/s1
• InChIKey: WJWZTAQAXKATJH-BQYLNSIHSA-N
• XLogP: 5.23
• TPSA: 193.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.10
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(dimethylsulfamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propane-2-sulfonamide?

The IUPAC name of N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(dimethylsulfamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propane-2-sulfonamide (CID 67146073) is N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(dimethylsulfamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propane-2-sulfonamide.

What is the SMILES notation for N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(dimethylsulfamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propane-2-sulfonamide?

The canonical SMILES for N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(dimethylsulfamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propane-2-sulfonamide is CC(C)[C@H](NS(=O)(=O)C(C)C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NS(=O)(=O)N(C)C)C(C)C)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(dimethylsulfamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propane-2-sulfonamide?

The InChIKey is WJWZTAQAXKATJH-BQYLNSIHSA-N. The full InChI is InChI=1S/C41H57N9O6S2/c1-25(2)36(46-57(53,54)27(5)6)40(51)49-21-9-11-34(49)38-42-23-32(44-38)30-17-13-28(14-18-30)29-15-19-31(20-16-29)33-24-43-39(45-33)35-12-10-22-50(35)41(52)37(26(3)4)47-58(55,56)48(7)8/h13-20,23-27,34-37,46-47H,9-12,21-22H2,1-8H3,(H,42,44)(H,43,45)/t34-,35-,36-,37-/m0/s1.

What are the key properties of N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(dimethylsulfamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propane-2-sulfonamide?

N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(dimethylsulfamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propane-2-sulfonamide has a molecular weight of 836.10 g/mol, XLogP of 5.23, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(dimethylsulfamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propane-2-sulfonamide is sourced from PubChem (CID 67146073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).