(2S)-N-[(2S)-4,4-difluoro-1-[methyl(2-pyridin-2-ylethyl)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

C32H53F2N7O6S — CID 70337182

About (2S)-N-[(2S)-4,4-difluoro-1-[methyl(2-pyridin-2-ylethyl)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-[methyl(2-pyridin-2-ylethyl)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 70337182) has the molecular formula C32H53F2N7O6S and a molecular weight of 701.88 g/mol. Its IUPAC name is (2S)-N-[(2S)-4,4-difluoro-1-[methyl(2-pyridin-2-ylethyl)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-[methyl(2-pyridin-2-ylethyl)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: 70337182
• Molecular Formula: C32H53F2N7O6S
• Molecular Weight: 701.88 g/mol
• Exact Mass: 701.37
• IUPAC Name: (2S)-N-[(2S)-4,4-difluoro-1-[methyl(2-pyridin-2-ylethyl)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(CCc1ccccn1)C(=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/C32H53F2N7O6S/c1-31(2,3)24(20-40(8)48(9,46)47)37-30(45)38-26(32(4,5)6)29(44)41-17-12-14-23(41)27(42)36-22(19-25(33)34)28(43)39(7)18-15-21-13-10-11-16-35-21/h10-11,13,16,22-26H,12,14-15,17-20H2,1-9H3,(H,36,42)(H2,37,38,45)/t22-,23-,24+,26+/m0/s1
• InChIKey: KKOLANZPMDFMKU-HPUZDQILSA-N
• XLogP: 2.23
• TPSA: 161.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.88
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-4,4-difluoro-1-[methyl(2-pyridin-2-ylethyl)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-[methyl(2-pyridin-2-ylethyl)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 70337182) is (2S)-N-[(2S)-4,4-difluoro-1-[methyl(2-pyridin-2-ylethyl)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-[methyl(2-pyridin-2-ylethyl)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-[methyl(2-pyridin-2-ylethyl)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(CCc1ccccn1)C(=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)-4,4-difluoro-1-[methyl(2-pyridin-2-ylethyl)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 KKOLANZPMDFMKU-HPUZDQILSA-N. The full InChI is InChI=1S/C32H53F2N7O6S/c1-31(2,3)24(20-40(8)48(9,46)47)37-30(45)38-26(32(4,5)6)29(44)41-17-12-14-23(41)27(42)36-22(19-25(33)34)28(43)39(7)18-15-21-13-10-11-16-35-21/h10-11,13,16,22-26H,12,14-15,17-20H2,1-9H3,(H,36,42)(H2,37,38,45)/t22-,23-,24+,26+/m0/s1.

What are the key properties of (2S)-N-[(2S)-4,4-difluoro-1-[methyl(2-pyridin-2-ylethyl)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-[methyl(2-pyridin-2-ylethyl)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 701.88 g/mol, XLogP of 2.23, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-4,4-difluoro-1-[methyl(2-pyridin-2-ylethyl)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 70337182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).