methyl (2S)-2-[[(2S,4S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-ethenylpyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoate

C27H47F2N5O7S — CID 143012018

About methyl (2S)-2-[[(2S,4S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-ethenylpyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoate

methyl (2S)-2-[[(2S,4S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-ethenylpyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoate (PubChem CID 143012018) has the molecular formula C27H47F2N5O7S and a molecular weight of 623.76 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S,4S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-ethenylpyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S,4S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-ethenylpyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoate
• PubChem CID: 143012018
• Molecular Formula: C27H47F2N5O7S
• Molecular Weight: 623.76 g/mol
• Exact Mass: 623.32
• IUPAC Name: methyl (2S)-2-[[(2S,4S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-ethenylpyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoate
• SMILES: C=C[C@@H]1C[C@@H](C(=O)N[C@@H](CC(F)F)C(=O)OC)N(C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C(C)(C)C)C1
• InChI: InChI=1S/C27H47F2N5O7S/c1-11-16-12-18(22(35)30-17(13-20(28)29)24(37)41-9)34(14-16)23(36)21(27(5,6)7)32-25(38)31-19(26(2,3)4)15-33(8)42(10,39)40/h11,16-21H,1,12-15H2,2-10H3,(H,30,35)(H2,31,32,38)/t16-,17+,18+,19-,21-/m1/s1
• InChIKey: JOCDYXQPPWGRSJ-WVXKDWSHSA-N
• XLogP: 1.72
• TPSA: 154.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.76
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S,4S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-ethenylpyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoate?

The IUPAC name of methyl (2S)-2-[[(2S,4S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-ethenylpyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoate (CID 143012018) is methyl (2S)-2-[[(2S,4S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-ethenylpyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S,4S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-ethenylpyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoate?

The canonical SMILES for methyl (2S)-2-[[(2S,4S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-ethenylpyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoate is C=C[C@@H]1C[C@@H](C(=O)N[C@@H](CC(F)F)C(=O)OC)N(C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C(C)(C)C)C1.

What is the InChIKey of methyl (2S)-2-[[(2S,4S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-ethenylpyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoate?

The InChIKey is JOCDYXQPPWGRSJ-WVXKDWSHSA-N. The full InChI is InChI=1S/C27H47F2N5O7S/c1-11-16-12-18(22(35)30-17(13-20(28)29)24(37)41-9)34(14-16)23(36)21(27(5,6)7)32-25(38)31-19(26(2,3)4)15-33(8)42(10,39)40/h11,16-21H,1,12-15H2,2-10H3,(H,30,35)(H2,31,32,38)/t16-,17+,18+,19-,21-/m1/s1.

What are the key properties of methyl (2S)-2-[[(2S,4S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-ethenylpyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoate?

methyl (2S)-2-[[(2S,4S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-ethenylpyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoate has a molecular weight of 623.76 g/mol, XLogP of 1.72, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S,4S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-ethenylpyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoate is sourced from PubChem (CID 143012018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).