(2S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-1-[3,3-dimethyl-2-[[2-[methyl(prop-2-enyl)amino]-2-oxoethyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;ethane;2-methylpropane;pentane

C35H65F3N6O6 — CID 143358776

IUPAC(2S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-1-[3,3-dimethyl-2-[[2-[methyl(prop-2-enyl)amino]-2-oxoethyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;ethane;2-methylpropane;pentane
SMILESC=CCN(C)C(=O)CNC(=O)NC(C(=O)N1CCC[C@H]1C(=O)NC(CCC(F)(F)F)C(=O)C(N)=O)C(C)(C)C.CC.CC(C)C.CCCCC
InChIInChI=1S/C24H37F3N6O6.C5H12.C4H10.C2H6/c1-6-11-32(5)16(34)13-29-22(39)31-18(23(2,3)4)21(38)33-12-7-8-15(33)20(37)30-14(17(35)19(28)36)9-10-24(25,26)27;1-3-5-4-2;1-4(2)3;1-2/h6,14-15,18H,1,7-13H2,2-5H3,(H2,28,36)(H,30,37)(H2,29,31,39);3-5H2,1-2H3;4H,1-3H3;1-2H3/t14?,15-,18?;;;/m0.../s1
InChIKeyHKWXEFMIKVALCG-ISTYMPDGSA-N
MW722.93 g/mol
LogP5.10
Rot. Bonds14

About (2S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-1-[3,3-dimethyl-2-[[2-[methyl(prop-2-enyl)amino]-2-oxoethyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;ethane;2-methylpropane;pentane

(2S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-1-[3,3-dimethyl-2-[[2-[methyl(prop-2-enyl)amino]-2-oxoethyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;ethane;2-methylpropane;pentane (PubChem CID 143358776) has the molecular formula C35H65F3N6O6 and a molecular weight of 722.93 g/mol. Its IUPAC name is (2S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-1-[3,3-dimethyl-2-[[2-[methyl(prop-2-enyl)amino]-2-oxoethyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;ethane;2-methylpropane;pentane.

Molecular Properties

Compound Name(2S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-1-[3,3-dimethyl-2-[[2-[methyl(prop-2-enyl)amino]-2-oxoethyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;ethane;2-methylpropane;pentane
PubChem CID143358776
Molecular FormulaC35H65F3N6O6
Molecular Weight722.93 g/mol
Exact Mass722.49
IUPAC Name(2S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-1-[3,3-dimethyl-2-[[2-[methyl(prop-2-enyl)amino]-2-oxoethyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;ethane;2-methylpropane;pentane
SMILESC=CCN(C)C(=O)CNC(=O)NC(C(=O)N1CCC[C@H]1C(=O)NC(CCC(F)(F)F)C(=O)C(N)=O)C(C)(C)C.CC.CC(C)C.CCCCC
InChIInChI=1S/C24H37F3N6O6.C5H12.C4H10.C2H6/c1-6-11-32(5)16(34)13-29-22(39)31-18(23(2,3)4)21(38)33-12-7-8-15(33)20(37)30-14(17(35)19(28)36)9-10-24(25,26)27;1-3-5-4-2;1-4(2)3;1-2/h6,14-15,18H,1,7-13H2,2-5H3,(H2,28,36)(H,30,37)(H2,29,31,39);3-5H2,1-2H3;4H,1-3H3;1-2H3/t14?,15-,18?;;;/m0.../s1
InChIKeyHKWXEFMIKVALCG-ISTYMPDGSA-N
XLogP5.10
TPSA171.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.93
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-1-[3,3-dimethyl-2-[[2-[methyl(prop-2-enyl)amino]-2-oxoethyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;ethane;2-methylpropane;pentane?
The IUPAC name of (2S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-1-[3,3-dimethyl-2-[[2-[methyl(prop-2-enyl)amino]-2-oxoethyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;ethane;2-methylpropane;pentane (CID 143358776) is (2S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-1-[3,3-dimethyl-2-[[2-[methyl(prop-2-enyl)amino]-2-oxoethyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;ethane;2-methylpropane;pentane.
What is the SMILES notation for (2S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-1-[3,3-dimethyl-2-[[2-[methyl(prop-2-enyl)amino]-2-oxoethyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;ethane;2-methylpropane;pentane?
The canonical SMILES for (2S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-1-[3,3-dimethyl-2-[[2-[methyl(prop-2-enyl)amino]-2-oxoethyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;ethane;2-methylpropane;pentane is C=CCN(C)C(=O)CNC(=O)NC(C(=O)N1CCC[C@H]1C(=O)NC(CCC(F)(F)F)C(=O)C(N)=O)C(C)(C)C.CC.CC(C)C.CCCCC.
What is the InChIKey of (2S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-1-[3,3-dimethyl-2-[[2-[methyl(prop-2-enyl)amino]-2-oxoethyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;ethane;2-methylpropane;pentane?
The InChIKey is HKWXEFMIKVALCG-ISTYMPDGSA-N. The full InChI is InChI=1S/C24H37F3N6O6.C5H12.C4H10.C2H6/c1-6-11-32(5)16(34)13-29-22(39)31-18(23(2,3)4)21(38)33-12-7-8-15(33)20(37)30-14(17(35)19(28)36)9-10-24(25,26)27;1-3-5-4-2;1-4(2)3;1-2/h6,14-15,18H,1,7-13H2,2-5H3,(H2,28,36)(H,30,37)(H2,29,31,39);3-5H2,1-2H3;4H,1-3H3;1-2H3/t14?,15-,18?;;;/m0.../s1.
What are the key properties of (2S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-1-[3,3-dimethyl-2-[[2-[methyl(prop-2-enyl)amino]-2-oxoethyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;ethane;2-methylpropane;pentane?
(2S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-1-[3,3-dimethyl-2-[[2-[methyl(prop-2-enyl)amino]-2-oxoethyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;ethane;2-methylpropane;pentane has a molecular weight of 722.93 g/mol, XLogP of 5.10, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-1-[3,3-dimethyl-2-[[2-[methyl(prop-2-enyl)amino]-2-oxoethyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;ethane;2-methylpropane;pentane is sourced from PubChem (CID 143358776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).