(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(2S)-1-(2,2-dimethylpropylamino)-4,4-difluoro-1-oxobutan-2-yl]-3-propan-2-ylpyrrolidine-2-carboxamide

C32H60F2N6O6S — CID 163571082

About (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(2S)-1-(2,2-dimethylpropylamino)-4,4-difluoro-1-oxobutan-2-yl]-3-propan-2-ylpyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(2S)-1-(2,2-dimethylpropylamino)-4,4-difluoro-1-oxobutan-2-yl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 163571082) has the molecular formula C32H60F2N6O6S and a molecular weight of 694.93 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(2S)-1-(2,2-dimethylpropylamino)-4,4-difluoro-1-oxobutan-2-yl]-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(2S)-1-(2,2-dimethylpropylamino)-4,4-difluoro-1-oxobutan-2-yl]-3-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 163571082
• Molecular Formula: C32H60F2N6O6S
• Molecular Weight: 694.93 g/mol
• Exact Mass: 694.43
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(2S)-1-(2,2-dimethylpropylamino)-4,4-difluoro-1-oxobutan-2-yl]-3-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: CC(C)C1CCN(C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C(C)(C)C)[C@@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCC(C)(C)C
• InChI: InChI=1S/C32H60F2N6O6S/c1-19(2)20-14-15-40(24(20)27(42)36-21(16-23(33)34)26(41)35-18-30(3,4)5)28(43)25(32(9,10)11)38-29(44)37-22(31(6,7)8)17-39(12)47(13,45)46/h19-25H,14-18H2,1-13H3,(H,35,41)(H,36,42)(H2,37,38,44)/t20?,21-,22+,24-,25+/m0/s1
• InChIKey: FZJXCRLEIDXXHM-RIQDPBDOSA-N
• XLogP: 3.18
• TPSA: 157.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.93
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(2S)-1-(2,2-dimethylpropylamino)-4,4-difluoro-1-oxobutan-2-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(2S)-1-(2,2-dimethylpropylamino)-4,4-difluoro-1-oxobutan-2-yl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 163571082) is (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(2S)-1-(2,2-dimethylpropylamino)-4,4-difluoro-1-oxobutan-2-yl]-3-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(2S)-1-(2,2-dimethylpropylamino)-4,4-difluoro-1-oxobutan-2-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(2S)-1-(2,2-dimethylpropylamino)-4,4-difluoro-1-oxobutan-2-yl]-3-propan-2-ylpyrrolidine-2-carboxamide is CC(C)C1CCN(C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C(C)(C)C)[C@@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCC(C)(C)C.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(2S)-1-(2,2-dimethylpropylamino)-4,4-difluoro-1-oxobutan-2-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is FZJXCRLEIDXXHM-RIQDPBDOSA-N. The full InChI is InChI=1S/C32H60F2N6O6S/c1-19(2)20-14-15-40(24(20)27(42)36-21(16-23(33)34)26(41)35-18-30(3,4)5)28(43)25(32(9,10)11)38-29(44)37-22(31(6,7)8)17-39(12)47(13,45)46/h19-25H,14-18H2,1-13H3,(H,35,41)(H,36,42)(H2,37,38,44)/t20?,21-,22+,24-,25+/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(2S)-1-(2,2-dimethylpropylamino)-4,4-difluoro-1-oxobutan-2-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(2S)-1-(2,2-dimethylpropylamino)-4,4-difluoro-1-oxobutan-2-yl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 694.93 g/mol, XLogP of 3.18, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(2S)-1-(2,2-dimethylpropylamino)-4,4-difluoro-1-oxobutan-2-yl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 163571082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).