1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(7,7,7-trifluoro-2-oxoheptan-3-yl)pyrrolidine-2-carboxamide

C27H48F3N5O4S — CID 143357123

About 1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(7,7,7-trifluoro-2-oxoheptan-3-yl)pyrrolidine-2-carboxamide

1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(7,7,7-trifluoro-2-oxoheptan-3-yl)pyrrolidine-2-carboxamide (PubChem CID 143357123) has the molecular formula C27H48F3N5O4S and a molecular weight of 595.77 g/mol. Its IUPAC name is 1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(7,7,7-trifluoro-2-oxoheptan-3-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(7,7,7-trifluoro-2-oxoheptan-3-yl)pyrrolidine-2-carboxamide
• PubChem CID: 143357123
• Molecular Formula: C27H48F3N5O4S
• Molecular Weight: 595.77 g/mol
• Exact Mass: 595.34
• IUPAC Name: 1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(7,7,7-trifluoro-2-oxoheptan-3-yl)pyrrolidine-2-carboxamide
• SMILES: CSN(C)CC(NC(=O)NC(C(=O)N1CCCC1C(=O)NC(CCCC(F)(F)F)C(C)=O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C27H48F3N5O4S/c1-17(36)18(12-10-14-27(28,29)30)31-22(37)19-13-11-15-35(19)23(38)21(26(5,6)7)33-24(39)32-20(25(2,3)4)16-34(8)40-9/h18-21H,10-16H2,1-9H3,(H,31,37)(H2,32,33,39)
• InChIKey: ATBOZMGSKLQQRQ-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 110.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.77
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(7,7,7-trifluoro-2-oxoheptan-3-yl)pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(7,7,7-trifluoro-2-oxoheptan-3-yl)pyrrolidine-2-carboxamide (CID 143357123) is 1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(7,7,7-trifluoro-2-oxoheptan-3-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(7,7,7-trifluoro-2-oxoheptan-3-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(7,7,7-trifluoro-2-oxoheptan-3-yl)pyrrolidine-2-carboxamide is CSN(C)CC(NC(=O)NC(C(=O)N1CCCC1C(=O)NC(CCCC(F)(F)F)C(C)=O)C(C)(C)C)C(C)(C)C.

What is the InChIKey of 1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(7,7,7-trifluoro-2-oxoheptan-3-yl)pyrrolidine-2-carboxamide?

The InChIKey is ATBOZMGSKLQQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48F3N5O4S/c1-17(36)18(12-10-14-27(28,29)30)31-22(37)19-13-11-15-35(19)23(38)21(26(5,6)7)33-24(39)32-20(25(2,3)4)16-34(8)40-9/h18-21H,10-16H2,1-9H3,(H,31,37)(H2,32,33,39).

What are the key properties of 1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(7,7,7-trifluoro-2-oxoheptan-3-yl)pyrrolidine-2-carboxamide?

1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(7,7,7-trifluoro-2-oxoheptan-3-yl)pyrrolidine-2-carboxamide has a molecular weight of 595.77 g/mol, XLogP of 4.12, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(7,7,7-trifluoro-2-oxoheptan-3-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 143357123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).