(2S)-N-[(2S)-1-(2-cyanoethylamino)-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]-3-propan-2-ylpyrrolidine-2-carboxamide

C30H53F2N7O6S — CID 153215559

About (2S)-N-[(2S)-1-(2-cyanoethylamino)-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]-3-propan-2-ylpyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-(2-cyanoethylamino)-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]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 153215559) has the molecular formula C30H53F2N7O6S and a molecular weight of 677.86 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(2-cyanoethylamino)-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]-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-(2-cyanoethylamino)-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]-3-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 153215559
• Molecular Formula: C30H53F2N7O6S
• Molecular Weight: 677.86 g/mol
• Exact Mass: 677.37
• IUPAC Name: (2S)-N-[(2S)-1-(2-cyanoethylamino)-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]-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)NCCC#N
• InChI: InChI=1S/C30H53F2N7O6S/c1-18(2)19-12-15-39(23(19)26(41)35-20(16-22(31)32)25(40)34-14-11-13-33)27(42)24(30(6,7)8)37-28(43)36-21(29(3,4)5)17-38(9)46(10,44)45/h18-24H,11-12,14-17H2,1-10H3,(H,34,40)(H,35,41)(H2,36,37,43)/t19?,20-,21+,23-,24+/m0/s1
• InChIKey: WMQGQDGNFNTYNJ-HRAMBQMHSA-N
• XLogP: 2.05
• TPSA: 180.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.86
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-(2-cyanoethylamino)-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]-3-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-1-(2-cyanoethylamino)-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]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 153215559) is (2S)-N-[(2S)-1-(2-cyanoethylamino)-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]-3-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-1-(2-cyanoethylamino)-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]-3-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-1-(2-cyanoethylamino)-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]-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)NCCC#N.

What is the InChIKey of (2S)-N-[(2S)-1-(2-cyanoethylamino)-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]-3-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is WMQGQDGNFNTYNJ-HRAMBQMHSA-N. The full InChI is InChI=1S/C30H53F2N7O6S/c1-18(2)19-12-15-39(23(19)26(41)35-20(16-22(31)32)25(40)34-14-11-13-33)27(42)24(30(6,7)8)37-28(43)36-21(29(3,4)5)17-38(9)46(10,44)45/h18-24H,11-12,14-17H2,1-10H3,(H,34,40)(H,35,41)(H2,36,37,43)/t19?,20-,21+,23-,24+/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-(2-cyanoethylamino)-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]-3-propan-2-ylpyrrolidine-2-carboxamide?

(2S)-N-[(2S)-1-(2-cyanoethylamino)-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]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 677.86 g/mol, XLogP of 2.05, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-(2-cyanoethylamino)-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]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 153215559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).