(2S)-N-[(2S)-1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C31H59F2N7O6S — CID 70337433

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

(2S)-N-[(2S)-1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 70337433) has the molecular formula C31H59F2N7O6S and a molecular weight of 695.92 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 70337433
• Molecular Formula: C31H59F2N7O6S
• Molecular Weight: 695.92 g/mol
• Exact Mass: 695.42
• IUPAC Name: (2S)-N-[(2S)-1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: CN(C)CC(C)(C)CNC(=O)[C@H](CC(F)F)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C31H59F2N7O6S/c1-29(2,3)22(17-39(11)47(12,45)46)36-28(44)37-24(30(4,5)6)27(43)40-15-13-14-21(40)26(42)35-20(16-23(32)33)25(41)34-18-31(7,8)19-38(9)10/h20-24H,13-19H2,1-12H3,(H,34,41)(H,35,42)(H2,36,37,44)/t20-,21-,22+,24+/m0/s1
• InChIKey: SELVGKWHZCBENG-ZPFZUWPUSA-N
• XLogP: 1.84
• TPSA: 160.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.92
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(2S)-1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 70337433) is (2S)-N-[(2S)-1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-N-[(2S)-1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is CN(C)CC(C)(C)CNC(=O)[C@H](CC(F)F)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C(C)(C)C.

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

The InChIKey is SELVGKWHZCBENG-ZPFZUWPUSA-N. The full InChI is InChI=1S/C31H59F2N7O6S/c1-29(2,3)22(17-39(11)47(12,45)46)36-28(44)37-24(30(4,5)6)27(43)40-15-13-14-21(40)26(42)35-20(16-23(32)33)25(41)34-18-31(7,8)19-38(9)10/h20-24H,13-19H2,1-12H3,(H,34,41)(H,35,42)(H2,36,37,44)/t20-,21-,22+,24+/m0/s1.

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

(2S)-N-[(2S)-1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 695.92 g/mol, XLogP of 1.84, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70337433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).