(2S)-N-[(2S)-4,4-difluoro-1-(3-methylbutylamino)-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

C29H54F2N6O6S — CID 143012074

About (2S)-N-[(2S)-4,4-difluoro-1-(3-methylbutylamino)-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-(3-methylbutylamino)-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 143012074) has the molecular formula C29H54F2N6O6S and a molecular weight of 652.85 g/mol. Its IUPAC name is (2S)-N-[(2S)-4,4-difluoro-1-(3-methylbutylamino)-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-(3-methylbutylamino)-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: 143012074
• Molecular Formula: C29H54F2N6O6S
• Molecular Weight: 652.85 g/mol
• Exact Mass: 652.38
• IUPAC Name: (2S)-N-[(2S)-4,4-difluoro-1-(3-methylbutylamino)-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: CC(C)CCNC(=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/C29H54F2N6O6S/c1-18(2)13-14-32-24(38)19(16-22(30)31)33-25(39)20-12-11-15-37(20)26(40)23(29(6,7)8)35-27(41)34-21(28(3,4)5)17-36(9)44(10,42)43/h18-23H,11-17H2,1-10H3,(H,32,38)(H,33,39)(H2,34,35,41)/t19-,20-,21+,23+/m0/s1
• InChIKey: NFGMFHOMDGVEQR-NNXSRULWSA-N
• XLogP: 2.30
• TPSA: 157.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.85
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-4,4-difluoro-1-(3-methylbutylamino)-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-(3-methylbutylamino)-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 143012074) is (2S)-N-[(2S)-4,4-difluoro-1-(3-methylbutylamino)-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-(3-methylbutylamino)-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-(3-methylbutylamino)-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 CC(C)CCNC(=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-(3-methylbutylamino)-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 NFGMFHOMDGVEQR-NNXSRULWSA-N. The full InChI is InChI=1S/C29H54F2N6O6S/c1-18(2)13-14-32-24(38)19(16-22(30)31)33-25(39)20-12-11-15-37(20)26(40)23(29(6,7)8)35-27(41)34-21(28(3,4)5)17-36(9)44(10,42)43/h18-23H,11-17H2,1-10H3,(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)-4,4-difluoro-1-(3-methylbutylamino)-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-(3-methylbutylamino)-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 652.85 g/mol, XLogP of 2.30, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-4,4-difluoro-1-(3-methylbutylamino)-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 143012074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).