1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;ethane;2-methylpropane

C32H57F3N6O6 — CID 143315113

IUPAC1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;ethane;2-methylpropane
SMILESC=CCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)C1CC(C(C)C)CN1C(=O)C(NC(=O)NCC(N)=O)C(C)(C)C.CC.CC(C)C
InChIInChI=1S/C26H41F3N6O6.C4H10.C2H6/c1-7-10-31-22(39)19(37)16(8-9-26(27,28)29)33-21(38)17-11-15(14(2)3)13-35(17)23(40)20(25(4,5)6)34-24(41)32-12-18(30)36;1-4(2)3;1-2/h7,14-17,20H,1,8-13H2,2-6H3,(H2,30,36)(H,31,39)(H,33,38)(H2,32,34,41);4H,1-3H3;1-2H3
InChIKeyNXWXXDVXGRSSTE-UHFFFAOYSA-N
MW678.84 g/mol
LogP3.45
Rot. Bonds13

About 1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;ethane;2-methylpropane

1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;ethane;2-methylpropane (PubChem CID 143315113) has the molecular formula C32H57F3N6O6 and a molecular weight of 678.84 g/mol. Its IUPAC name is 1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;ethane;2-methylpropane.

Molecular Properties

Compound Name1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;ethane;2-methylpropane
PubChem CID143315113
Molecular FormulaC32H57F3N6O6
Molecular Weight678.84 g/mol
Exact Mass678.43
IUPAC Name1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;ethane;2-methylpropane
SMILESC=CCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)C1CC(C(C)C)CN1C(=O)C(NC(=O)NCC(N)=O)C(C)(C)C.CC.CC(C)C
InChIInChI=1S/C26H41F3N6O6.C4H10.C2H6/c1-7-10-31-22(39)19(37)16(8-9-26(27,28)29)33-21(38)17-11-15(14(2)3)13-35(17)23(40)20(25(4,5)6)34-24(41)32-12-18(30)36;1-4(2)3;1-2/h7,14-17,20H,1,8-13H2,2-6H3,(H2,30,36)(H,31,39)(H,33,38)(H2,32,34,41);4H,1-3H3;1-2H3
InChIKeyNXWXXDVXGRSSTE-UHFFFAOYSA-N
XLogP3.45
TPSA179.80 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.84
LogP ≤ 53.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;ethane;2-methylpropane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;ethane;2-methylpropane?
The IUPAC name of 1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;ethane;2-methylpropane (CID 143315113) is 1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;ethane;2-methylpropane.
What is the SMILES notation for 1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;ethane;2-methylpropane?
The canonical SMILES for 1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;ethane;2-methylpropane is C=CCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)C1CC(C(C)C)CN1C(=O)C(NC(=O)NCC(N)=O)C(C)(C)C.CC.CC(C)C.
What is the InChIKey of 1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;ethane;2-methylpropane?
The InChIKey is NXWXXDVXGRSSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41F3N6O6.C4H10.C2H6/c1-7-10-31-22(39)19(37)16(8-9-26(27,28)29)33-21(38)17-11-15(14(2)3)13-35(17)23(40)20(25(4,5)6)34-24(41)32-12-18(30)36;1-4(2)3;1-2/h7,14-17,20H,1,8-13H2,2-6H3,(H2,30,36)(H,31,39)(H,33,38)(H2,32,34,41);4H,1-3H3;1-2H3.
What are the key properties of 1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;ethane;2-methylpropane?
1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;ethane;2-methylpropane has a molecular weight of 678.84 g/mol, XLogP of 3.45, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;ethane;2-methylpropane is sourced from PubChem (CID 143315113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).