(2S)-N-[(2S)-1-(cyclopentylamino)-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

C29H52F2N6O6S — CID 143012321

About (2S)-N-[(2S)-1-(cyclopentylamino)-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-(cyclopentylamino)-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 143012321) has the molecular formula C29H52F2N6O6S and a molecular weight of 650.83 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(cyclopentylamino)-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-(cyclopentylamino)-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: 143012321
• Molecular Formula: C29H52F2N6O6S
• Molecular Weight: 650.83 g/mol
• Exact Mass: 650.36
• IUPAC Name: (2S)-N-[(2S)-1-(cyclopentylamino)-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[C@@H](NC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NC1CCCC1)C(C)(C)C)C(C)(C)C)S(C)(=O)=O
• InChI: InChI=1S/C29H52F2N6O6S/c1-28(2,3)21(17-36(7)44(8,42)43)34-27(41)35-23(29(4,5)6)26(40)37-15-11-14-20(37)25(39)33-19(16-22(30)31)24(38)32-18-12-9-10-13-18/h18-23H,9-17H2,1-8H3,(H,32,38)(H,33,39)(H2,34,35,41)/t19-,20-,21+,23+/m0/s1
• InChIKey: CUIPDYVTFYAZFF-NNXSRULWSA-N
• XLogP: 2.20
• TPSA: 157.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.83
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-(cyclopentylamino)-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-(cyclopentylamino)-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 143012321) is (2S)-N-[(2S)-1-(cyclopentylamino)-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-(cyclopentylamino)-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-(cyclopentylamino)-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[C@@H](NC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NC1CCCC1)C(C)(C)C)C(C)(C)C)S(C)(=O)=O.

What is the InChIKey of (2S)-N-[(2S)-1-(cyclopentylamino)-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 CUIPDYVTFYAZFF-NNXSRULWSA-N. The full InChI is InChI=1S/C29H52F2N6O6S/c1-28(2,3)21(17-36(7)44(8,42)43)34-27(41)35-23(29(4,5)6)26(40)37-15-11-14-20(37)25(39)33-19(16-22(30)31)24(38)32-18-12-9-10-13-18/h18-23H,9-17H2,1-8H3,(H,32,38)(H,33,39)(H2,34,35,41)/t19-,20-,21+,23+/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-(cyclopentylamino)-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-(cyclopentylamino)-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 650.83 g/mol, XLogP of 2.20, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-(cyclopentylamino)-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 143012321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).