propan-2-yl 2-[[1-[2-[[3-(ethylamino)-2,3-dioxo-1-(2,2,2-trifluoroethylsulfanyl)propyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate

C28H46F3N5O7S — CID 143357758

About propan-2-yl 2-[[1-[2-[[3-(ethylamino)-2,3-dioxo-1-(2,2,2-trifluoroethylsulfanyl)propyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate

propan-2-yl 2-[[1-[2-[[3-(ethylamino)-2,3-dioxo-1-(2,2,2-trifluoroethylsulfanyl)propyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate (PubChem CID 143357758) has the molecular formula C28H46F3N5O7S and a molecular weight of 653.77 g/mol. Its IUPAC name is propan-2-yl 2-[[1-[2-[[3-(ethylamino)-2,3-dioxo-1-(2,2,2-trifluoroethylsulfanyl)propyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[1-[2-[[3-(ethylamino)-2,3-dioxo-1-(2,2,2-trifluoroethylsulfanyl)propyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate
• PubChem CID: 143357758
• Molecular Formula: C28H46F3N5O7S
• Molecular Weight: 653.77 g/mol
• Exact Mass: 653.31
• IUPAC Name: propan-2-yl 2-[[1-[2-[[3-(ethylamino)-2,3-dioxo-1-(2,2,2-trifluoroethylsulfanyl)propyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate
• SMILES: CCNC(=O)C(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)NC(C(=O)OC(C)C)C(C)(C)C)C(C)(C)C)SCC(F)(F)F
• InChI: InChI=1S/C28H46F3N5O7S/c1-10-32-21(39)17(37)22(44-14-28(29,30)31)35-20(38)16-12-11-13-36(16)23(40)18(26(4,5)6)33-25(42)34-19(27(7,8)9)24(41)43-15(2)3/h15-16,18-19,22H,10-14H2,1-9H3,(H,32,39)(H,35,38)(H2,33,34,42)
• InChIKey: WHIPOJSIWLMGFO-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.77
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[1-[2-[[3-(ethylamino)-2,3-dioxo-1-(2,2,2-trifluoroethylsulfanyl)propyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate?

The IUPAC name of propan-2-yl 2-[[1-[2-[[3-(ethylamino)-2,3-dioxo-1-(2,2,2-trifluoroethylsulfanyl)propyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate (CID 143357758) is propan-2-yl 2-[[1-[2-[[3-(ethylamino)-2,3-dioxo-1-(2,2,2-trifluoroethylsulfanyl)propyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate.

What is the SMILES notation for propan-2-yl 2-[[1-[2-[[3-(ethylamino)-2,3-dioxo-1-(2,2,2-trifluoroethylsulfanyl)propyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate?

The canonical SMILES for propan-2-yl 2-[[1-[2-[[3-(ethylamino)-2,3-dioxo-1-(2,2,2-trifluoroethylsulfanyl)propyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate is CCNC(=O)C(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)NC(C(=O)OC(C)C)C(C)(C)C)C(C)(C)C)SCC(F)(F)F.

What is the InChIKey of propan-2-yl 2-[[1-[2-[[3-(ethylamino)-2,3-dioxo-1-(2,2,2-trifluoroethylsulfanyl)propyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate?

The InChIKey is WHIPOJSIWLMGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46F3N5O7S/c1-10-32-21(39)17(37)22(44-14-28(29,30)31)35-20(38)16-12-11-13-36(16)23(40)18(26(4,5)6)33-25(42)34-19(27(7,8)9)24(41)43-15(2)3/h15-16,18-19,22H,10-14H2,1-9H3,(H,32,39)(H,35,38)(H2,33,34,42).

What are the key properties of propan-2-yl 2-[[1-[2-[[3-(ethylamino)-2,3-dioxo-1-(2,2,2-trifluoroethylsulfanyl)propyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate?

propan-2-yl 2-[[1-[2-[[3-(ethylamino)-2,3-dioxo-1-(2,2,2-trifluoroethylsulfanyl)propyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate has a molecular weight of 653.77 g/mol, XLogP of 2.50, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[1-[2-[[3-(ethylamino)-2,3-dioxo-1-(2,2,2-trifluoroethylsulfanyl)propyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate is sourced from PubChem (CID 143357758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).