N-[1-(2-tert-butylsulfanylethylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C30H56F2N6O4S2 — CID 143012195

About N-[1-(2-tert-butylsulfanylethylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

N-[1-(2-tert-butylsulfanylethylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 143012195) has the molecular formula C30H56F2N6O4S2 and a molecular weight of 666.95 g/mol. Its IUPAC name is N-[1-(2-tert-butylsulfanylethylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(2-tert-butylsulfanylethylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 143012195
• Molecular Formula: C30H56F2N6O4S2
• Molecular Weight: 666.95 g/mol
• Exact Mass: 666.38
• IUPAC Name: N-[1-(2-tert-butylsulfanylethylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: CSN(C)CC(NC(=O)NC(C(=O)N1CCCC1C(=O)NC(CC(F)F)C(=O)NCCSC(C)(C)C)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C30H56F2N6O4S2/c1-28(2,3)21(18-37(10)43-11)35-27(42)36-23(29(4,5)6)26(41)38-15-12-13-20(38)25(40)34-19(17-22(31)32)24(39)33-14-16-44-30(7,8)9/h19-23H,12-18H2,1-11H3,(H,33,39)(H,34,40)(H2,35,36,42)
• InChIKey: PZUHTLWYKMPPKV-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 122.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.95
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-tert-butylsulfanylethylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[1-(2-tert-butylsulfanylethylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 143012195) is N-[1-(2-tert-butylsulfanylethylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[1-(2-tert-butylsulfanylethylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[1-(2-tert-butylsulfanylethylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is CSN(C)CC(NC(=O)NC(C(=O)N1CCCC1C(=O)NC(CC(F)F)C(=O)NCCSC(C)(C)C)C(C)(C)C)C(C)(C)C.

What is the InChIKey of N-[1-(2-tert-butylsulfanylethylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is PZUHTLWYKMPPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56F2N6O4S2/c1-28(2,3)21(18-37(10)43-11)35-27(42)36-23(29(4,5)6)26(41)38-15-12-13-20(38)25(40)34-19(17-22(31)32)24(39)33-14-16-44-30(7,8)9/h19-23H,12-18H2,1-11H3,(H,33,39)(H,34,40)(H2,35,36,42).

What are the key properties of N-[1-(2-tert-butylsulfanylethylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

N-[1-(2-tert-butylsulfanylethylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 666.95 g/mol, XLogP of 4.10, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-tert-butylsulfanylethylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143012195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).