(2S)-N-[(2S)-4,4-difluoro-1-[(2-hydroxy-2-phenylethyl)amino]-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

C32H52F2N6O7S — CID 70337003

About (2S)-N-[(2S)-4,4-difluoro-1-[(2-hydroxy-2-phenylethyl)amino]-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)-4,4-difluoro-1-[(2-hydroxy-2-phenylethyl)amino]-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 70337003) has the molecular formula C32H52F2N6O7S and a molecular weight of 702.87 g/mol. Its IUPAC name is (2S)-N-[(2S)-4,4-difluoro-1-[(2-hydroxy-2-phenylethyl)amino]-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)-4,4-difluoro-1-[(2-hydroxy-2-phenylethyl)amino]-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: 70337003
• Molecular Formula: C32H52F2N6O7S
• Molecular Weight: 702.87 g/mol
• Exact Mass: 702.36
• IUPAC Name: (2S)-N-[(2S)-4,4-difluoro-1-[(2-hydroxy-2-phenylethyl)amino]-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[C@@H](NC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCC(O)c1ccccc1)C(C)(C)C)C(C)(C)C)S(C)(=O)=O
• InChI: InChI=1S/C32H52F2N6O7S/c1-31(2,3)24(19-39(7)48(8,46)47)37-30(45)38-26(32(4,5)6)29(44)40-16-12-15-22(40)28(43)36-21(17-25(33)34)27(42)35-18-23(41)20-13-10-9-11-14-20/h9-11,13-14,21-26,41H,12,15-19H2,1-8H3,(H,35,42)(H,36,43)(H2,37,38,45)/t21-,22-,23?,24+,26+/m0/s1
• InChIKey: UHOASYPRTOUISE-ZJFYLDDFSA-N
• XLogP: 1.99
• TPSA: 177.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.87
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-4,4-difluoro-1-[(2-hydroxy-2-phenylethyl)amino]-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)-4,4-difluoro-1-[(2-hydroxy-2-phenylethyl)amino]-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 70337003) is (2S)-N-[(2S)-4,4-difluoro-1-[(2-hydroxy-2-phenylethyl)amino]-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)-4,4-difluoro-1-[(2-hydroxy-2-phenylethyl)amino]-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)-4,4-difluoro-1-[(2-hydroxy-2-phenylethyl)amino]-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[C@@H](NC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCC(O)c1ccccc1)C(C)(C)C)C(C)(C)C)S(C)(=O)=O.

What is the InChIKey of (2S)-N-[(2S)-4,4-difluoro-1-[(2-hydroxy-2-phenylethyl)amino]-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 UHOASYPRTOUISE-ZJFYLDDFSA-N. The full InChI is InChI=1S/C32H52F2N6O7S/c1-31(2,3)24(19-39(7)48(8,46)47)37-30(45)38-26(32(4,5)6)29(44)40-16-12-15-22(40)28(43)36-21(17-25(33)34)27(42)35-18-23(41)20-13-10-9-11-14-20/h9-11,13-14,21-26,41H,12,15-19H2,1-8H3,(H,35,42)(H,36,43)(H2,37,38,45)/t21-,22-,23?,24+,26+/m0/s1.

What are the key properties of (2S)-N-[(2S)-4,4-difluoro-1-[(2-hydroxy-2-phenylethyl)amino]-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)-4,4-difluoro-1-[(2-hydroxy-2-phenylethyl)amino]-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 702.87 g/mol, XLogP of 1.99, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-4,4-difluoro-1-[(2-hydroxy-2-phenylethyl)amino]-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 70337003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).