N-[1-(but-3-enylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane

C35H65F3N6O5S — CID 143358795

IUPACN-[1-(but-3-enylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane
SMILESC=CCCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)C1CCCN1C(=O)C(NC(=O)NC(CN(C)SC)C(C)(C)C)C(C)(C)C.CC.CCC
InChIInChI=1S/C30H51F3N6O5S.C3H8.C2H6/c1-10-11-16-34-25(42)22(40)19(14-15-30(31,32)33)35-24(41)20-13-12-17-39(20)26(43)23(29(5,6)7)37-27(44)36-21(28(2,3)4)18-38(8)45-9;1-3-2;1-2/h10,19-21,23H,1,11-18H2,2-9H3,(H,34,42)(H,35,41)(H2,36,37,44);3H2,1-2H3;1-2H3
InChIKeyZEMGVGNGTVXSIX-UHFFFAOYSA-N
MW739.00 g/mol
LogP5.85
Rot. Bonds15

About N-[1-(but-3-enylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane

N-[1-(but-3-enylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane (PubChem CID 143358795) has the molecular formula C35H65F3N6O5S and a molecular weight of 739.00 g/mol. Its IUPAC name is N-[1-(but-3-enylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane.

Molecular Properties

Compound NameN-[1-(but-3-enylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane
PubChem CID143358795
Molecular FormulaC35H65F3N6O5S
Molecular Weight739.00 g/mol
Exact Mass738.47
IUPAC NameN-[1-(but-3-enylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane
SMILESC=CCCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)C1CCCN1C(=O)C(NC(=O)NC(CN(C)SC)C(C)(C)C)C(C)(C)C.CC.CCC
InChIInChI=1S/C30H51F3N6O5S.C3H8.C2H6/c1-10-11-16-34-25(42)22(40)19(14-15-30(31,32)33)35-24(41)20-13-12-17-39(20)26(43)23(29(5,6)7)37-27(44)36-21(28(2,3)4)18-38(8)45-9;1-3-2;1-2/h10,19-21,23H,1,11-18H2,2-9H3,(H,34,42)(H,35,41)(H2,36,37,44);3H2,1-2H3;1-2H3
InChIKeyZEMGVGNGTVXSIX-UHFFFAOYSA-N
XLogP5.85
TPSA139.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.00
LogP ≤ 55.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(but-3-enylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane?
The IUPAC name of N-[1-(but-3-enylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane (CID 143358795) is N-[1-(but-3-enylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane.
What is the SMILES notation for N-[1-(but-3-enylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane?
The canonical SMILES for N-[1-(but-3-enylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane is C=CCCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)C1CCCN1C(=O)C(NC(=O)NC(CN(C)SC)C(C)(C)C)C(C)(C)C.CC.CCC.
What is the InChIKey of N-[1-(but-3-enylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane?
The InChIKey is ZEMGVGNGTVXSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51F3N6O5S.C3H8.C2H6/c1-10-11-16-34-25(42)22(40)19(14-15-30(31,32)33)35-24(41)20-13-12-17-39(20)26(43)23(29(5,6)7)37-27(44)36-21(28(2,3)4)18-38(8)45-9;1-3-2;1-2/h10,19-21,23H,1,11-18H2,2-9H3,(H,34,42)(H,35,41)(H2,36,37,44);3H2,1-2H3;1-2H3.
What are the key properties of N-[1-(but-3-enylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane?
N-[1-(but-3-enylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane has a molecular weight of 739.00 g/mol, XLogP of 5.85, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(but-3-enylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane is sourced from PubChem (CID 143358795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).