2-[[3,3-dimethyl-1-[(2R,4S)-2-methyl-4-propan-2-ylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-N,N-dimethylacetamide;2-methylpropane;6,6,6-trifluoro-3-formamido-2-oxo-N-prop-2-enylhexanamide

C33H59F3N6O6 — CID 143354606

IUPAC2-[[3,3-dimethyl-1-[(2R,4S)-2-methyl-4-propan-2-ylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-N,N-dimethylacetamide;2-methylpropane;6,6,6-trifluoro-3-formamido-2-oxo-N-prop-2-enylhexanamide
SMILESC=CCNC(=O)C(=O)C(CCC(F)(F)F)NC=O.CC(C)C.CC(C)[C@@H]1C[C@@H](C)N(C(=O)C(NC(=O)NCC(=O)N(C)C)C(C)(C)C)C1
InChIInChI=1S/C19H36N4O3.C10H13F3N2O3.C4H10/c1-12(2)14-9-13(3)23(11-14)17(25)16(19(4,5)6)21-18(26)20-10-15(24)22(7)8;1-2-5-14-9(18)8(17)7(15-6-16)3-4-10(11,12)13;1-4(2)3/h12-14,16H,9-11H2,1-8H3,(H2,20,21,26);2,6-7H,1,3-5H2,(H,14,18)(H,15,16);4H,1-3H3/t13-,14-,16?;;/m1../s1
InChIKeyWNAWLLANNLUCQW-SHNXFVLDSA-N
MW692.87 g/mol
LogP3.66
Rot. Bonds13

About 2-[[3,3-dimethyl-1-[(2R,4S)-2-methyl-4-propan-2-ylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-N,N-dimethylacetamide;2-methylpropane;6,6,6-trifluoro-3-formamido-2-oxo-N-prop-2-enylhexanamide

2-[[3,3-dimethyl-1-[(2R,4S)-2-methyl-4-propan-2-ylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-N,N-dimethylacetamide;2-methylpropane;6,6,6-trifluoro-3-formamido-2-oxo-N-prop-2-enylhexanamide (PubChem CID 143354606) has the molecular formula C33H59F3N6O6 and a molecular weight of 692.87 g/mol. Its IUPAC name is 2-[[3,3-dimethyl-1-[(2R,4S)-2-methyl-4-propan-2-ylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-N,N-dimethylacetamide;2-methylpropane;6,6,6-trifluoro-3-formamido-2-oxo-N-prop-2-enylhexanamide.

Molecular Properties

Compound Name2-[[3,3-dimethyl-1-[(2R,4S)-2-methyl-4-propan-2-ylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-N,N-dimethylacetamide;2-methylpropane;6,6,6-trifluoro-3-formamido-2-oxo-N-prop-2-enylhexanamide
PubChem CID143354606
Molecular FormulaC33H59F3N6O6
Molecular Weight692.87 g/mol
Exact Mass692.44
IUPAC Name2-[[3,3-dimethyl-1-[(2R,4S)-2-methyl-4-propan-2-ylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-N,N-dimethylacetamide;2-methylpropane;6,6,6-trifluoro-3-formamido-2-oxo-N-prop-2-enylhexanamide
SMILESC=CCNC(=O)C(=O)C(CCC(F)(F)F)NC=O.CC(C)C.CC(C)[C@@H]1C[C@@H](C)N(C(=O)C(NC(=O)NCC(=O)N(C)C)C(C)(C)C)C1
InChIInChI=1S/C19H36N4O3.C10H13F3N2O3.C4H10/c1-12(2)14-9-13(3)23(11-14)17(25)16(19(4,5)6)21-18(26)20-10-15(24)22(7)8;1-2-5-14-9(18)8(17)7(15-6-16)3-4-10(11,12)13;1-4(2)3/h12-14,16H,9-11H2,1-8H3,(H2,20,21,26);2,6-7H,1,3-5H2,(H,14,18)(H,15,16);4H,1-3H3/t13-,14-,16?;;/m1../s1
InChIKeyWNAWLLANNLUCQW-SHNXFVLDSA-N
XLogP3.66
TPSA157.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.87
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 2-[[3,3-dimethyl-1-[(2R,4S)-2-methyl-4-propan-2-ylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-N,N-dimethylacetamide;2-methylpropane;6,6,6-trifluoro-3-formamido-2-oxo-N-prop-2-enylhexanamide?
The IUPAC name of 2-[[3,3-dimethyl-1-[(2R,4S)-2-methyl-4-propan-2-ylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-N,N-dimethylacetamide;2-methylpropane;6,6,6-trifluoro-3-formamido-2-oxo-N-prop-2-enylhexanamide (CID 143354606) is 2-[[3,3-dimethyl-1-[(2R,4S)-2-methyl-4-propan-2-ylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-N,N-dimethylacetamide;2-methylpropane;6,6,6-trifluoro-3-formamido-2-oxo-N-prop-2-enylhexanamide.
What is the SMILES notation for 2-[[3,3-dimethyl-1-[(2R,4S)-2-methyl-4-propan-2-ylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-N,N-dimethylacetamide;2-methylpropane;6,6,6-trifluoro-3-formamido-2-oxo-N-prop-2-enylhexanamide?
The canonical SMILES for 2-[[3,3-dimethyl-1-[(2R,4S)-2-methyl-4-propan-2-ylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-N,N-dimethylacetamide;2-methylpropane;6,6,6-trifluoro-3-formamido-2-oxo-N-prop-2-enylhexanamide is C=CCNC(=O)C(=O)C(CCC(F)(F)F)NC=O.CC(C)C.CC(C)[C@@H]1C[C@@H](C)N(C(=O)C(NC(=O)NCC(=O)N(C)C)C(C)(C)C)C1.
What is the InChIKey of 2-[[3,3-dimethyl-1-[(2R,4S)-2-methyl-4-propan-2-ylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-N,N-dimethylacetamide;2-methylpropane;6,6,6-trifluoro-3-formamido-2-oxo-N-prop-2-enylhexanamide?
The InChIKey is WNAWLLANNLUCQW-SHNXFVLDSA-N. The full InChI is InChI=1S/C19H36N4O3.C10H13F3N2O3.C4H10/c1-12(2)14-9-13(3)23(11-14)17(25)16(19(4,5)6)21-18(26)20-10-15(24)22(7)8;1-2-5-14-9(18)8(17)7(15-6-16)3-4-10(11,12)13;1-4(2)3/h12-14,16H,9-11H2,1-8H3,(H2,20,21,26);2,6-7H,1,3-5H2,(H,14,18)(H,15,16);4H,1-3H3/t13-,14-,16?;;/m1../s1.
What are the key properties of 2-[[3,3-dimethyl-1-[(2R,4S)-2-methyl-4-propan-2-ylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-N,N-dimethylacetamide;2-methylpropane;6,6,6-trifluoro-3-formamido-2-oxo-N-prop-2-enylhexanamide?
2-[[3,3-dimethyl-1-[(2R,4S)-2-methyl-4-propan-2-ylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-N,N-dimethylacetamide;2-methylpropane;6,6,6-trifluoro-3-formamido-2-oxo-N-prop-2-enylhexanamide has a molecular weight of 692.87 g/mol, XLogP of 3.66, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,3-dimethyl-1-[(2R,4S)-2-methyl-4-propan-2-ylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-N,N-dimethylacetamide;2-methylpropane;6,6,6-trifluoro-3-formamido-2-oxo-N-prop-2-enylhexanamide is sourced from PubChem (CID 143354606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).