2-[[3,3-dimethyl-1-[(3R)-2-methyl-3-propan-2-ylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-N,3-dimethyl-N-propan-2-ylbutanamide;ethane;3-formamido-2-oxo-N-prop-2-enylbutanamide;1,1,1-trifluoropropane

C37H69F3N6O6 — CID 143350884

IUPAC2-[[3,3-dimethyl-1-[(3R)-2-methyl-3-propan-2-ylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-N,3-dimethyl-N-propan-2-ylbutanamide;ethane;3-formamido-2-oxo-N-prop-2-enylbutanamide;1,1,1-trifluoropropane
SMILESC=CCNC(=O)C(=O)C(C)NC=O.CC.CC(C)C(NC(=O)NC(C(=O)N1CC[C@H](C(C)C)C1C)C(C)(C)C)C(=O)N(C)C(C)C.CCC(F)(F)F
InChIInChI=1S/C24H46N4O3.C8H12N2O3.C3H5F3.C2H6/c1-14(2)18-12-13-28(17(18)7)22(30)20(24(8,9)10)26-23(31)25-19(15(3)4)21(29)27(11)16(5)6;1-3-4-9-8(13)7(12)6(2)10-5-11;1-2-3(4,5)6;1-2/h14-20H,12-13H2,1-11H3,(H2,25,26,31);3,5-6H,1,4H2,2H3,(H,9,13)(H,10,11);2H2,1H3;1-2H3/t17?,18-,19?,20?;;;/m1.../s1
InChIKeyAVZRYERUIMJYDK-GPSOZZGHSA-N
MW750.99 g/mol
LogP5.46
Rot. Bonds13

About 2-[[3,3-dimethyl-1-[(3R)-2-methyl-3-propan-2-ylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-N,3-dimethyl-N-propan-2-ylbutanamide;ethane;3-formamido-2-oxo-N-prop-2-enylbutanamide;1,1,1-trifluoropropane

2-[[3,3-dimethyl-1-[(3R)-2-methyl-3-propan-2-ylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-N,3-dimethyl-N-propan-2-ylbutanamide;ethane;3-formamido-2-oxo-N-prop-2-enylbutanamide;1,1,1-trifluoropropane (PubChem CID 143350884) has the molecular formula C37H69F3N6O6 and a molecular weight of 750.99 g/mol. Its IUPAC name is 2-[[3,3-dimethyl-1-[(3R)-2-methyl-3-propan-2-ylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-N,3-dimethyl-N-propan-2-ylbutanamide;ethane;3-formamido-2-oxo-N-prop-2-enylbutanamide;1,1,1-trifluoropropane.

Molecular Properties

Compound Name2-[[3,3-dimethyl-1-[(3R)-2-methyl-3-propan-2-ylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-N,3-dimethyl-N-propan-2-ylbutanamide;ethane;3-formamido-2-oxo-N-prop-2-enylbutanamide;1,1,1-trifluoropropane
PubChem CID143350884
Molecular FormulaC37H69F3N6O6
Molecular Weight750.99 g/mol
Exact Mass750.52
IUPAC Name2-[[3,3-dimethyl-1-[(3R)-2-methyl-3-propan-2-ylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-N,3-dimethyl-N-propan-2-ylbutanamide;ethane;3-formamido-2-oxo-N-prop-2-enylbutanamide;1,1,1-trifluoropropane
SMILESC=CCNC(=O)C(=O)C(C)NC=O.CC.CC(C)C(NC(=O)NC(C(=O)N1CC[C@H](C(C)C)C1C)C(C)(C)C)C(=O)N(C)C(C)C.CCC(F)(F)F
InChIInChI=1S/C24H46N4O3.C8H12N2O3.C3H5F3.C2H6/c1-14(2)18-12-13-28(17(18)7)22(30)20(24(8,9)10)26-23(31)25-19(15(3)4)21(29)27(11)16(5)6;1-3-4-9-8(13)7(12)6(2)10-5-11;1-2-3(4,5)6;1-2/h14-20H,12-13H2,1-11H3,(H2,25,26,31);3,5-6H,1,4H2,2H3,(H,9,13)(H,10,11);2H2,1H3;1-2H3/t17?,18-,19?,20?;;;/m1.../s1
InChIKeyAVZRYERUIMJYDK-GPSOZZGHSA-N
XLogP5.46
TPSA157.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.99
LogP ≤ 55.46
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-[(3R)-2-methyl-3-propan-2-ylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-N,3-dimethyl-N-propan-2-ylbutanamide;ethane;3-formamido-2-oxo-N-prop-2-enylbutanamide;1,1,1-trifluoropropane?
The IUPAC name of 2-[[3,3-dimethyl-1-[(3R)-2-methyl-3-propan-2-ylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-N,3-dimethyl-N-propan-2-ylbutanamide;ethane;3-formamido-2-oxo-N-prop-2-enylbutanamide;1,1,1-trifluoropropane (CID 143350884) is 2-[[3,3-dimethyl-1-[(3R)-2-methyl-3-propan-2-ylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-N,3-dimethyl-N-propan-2-ylbutanamide;ethane;3-formamido-2-oxo-N-prop-2-enylbutanamide;1,1,1-trifluoropropane.
What is the SMILES notation for 2-[[3,3-dimethyl-1-[(3R)-2-methyl-3-propan-2-ylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-N,3-dimethyl-N-propan-2-ylbutanamide;ethane;3-formamido-2-oxo-N-prop-2-enylbutanamide;1,1,1-trifluoropropane?
The canonical SMILES for 2-[[3,3-dimethyl-1-[(3R)-2-methyl-3-propan-2-ylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-N,3-dimethyl-N-propan-2-ylbutanamide;ethane;3-formamido-2-oxo-N-prop-2-enylbutanamide;1,1,1-trifluoropropane is C=CCNC(=O)C(=O)C(C)NC=O.CC.CC(C)C(NC(=O)NC(C(=O)N1CC[C@H](C(C)C)C1C)C(C)(C)C)C(=O)N(C)C(C)C.CCC(F)(F)F.
What is the InChIKey of 2-[[3,3-dimethyl-1-[(3R)-2-methyl-3-propan-2-ylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-N,3-dimethyl-N-propan-2-ylbutanamide;ethane;3-formamido-2-oxo-N-prop-2-enylbutanamide;1,1,1-trifluoropropane?
The InChIKey is AVZRYERUIMJYDK-GPSOZZGHSA-N. The full InChI is InChI=1S/C24H46N4O3.C8H12N2O3.C3H5F3.C2H6/c1-14(2)18-12-13-28(17(18)7)22(30)20(24(8,9)10)26-23(31)25-19(15(3)4)21(29)27(11)16(5)6;1-3-4-9-8(13)7(12)6(2)10-5-11;1-2-3(4,5)6;1-2/h14-20H,12-13H2,1-11H3,(H2,25,26,31);3,5-6H,1,4H2,2H3,(H,9,13)(H,10,11);2H2,1H3;1-2H3/t17?,18-,19?,20?;;;/m1.../s1.
What are the key properties of 2-[[3,3-dimethyl-1-[(3R)-2-methyl-3-propan-2-ylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-N,3-dimethyl-N-propan-2-ylbutanamide;ethane;3-formamido-2-oxo-N-prop-2-enylbutanamide;1,1,1-trifluoropropane?
2-[[3,3-dimethyl-1-[(3R)-2-methyl-3-propan-2-ylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-N,3-dimethyl-N-propan-2-ylbutanamide;ethane;3-formamido-2-oxo-N-prop-2-enylbutanamide;1,1,1-trifluoropropane has a molecular weight of 750.99 g/mol, XLogP of 5.46, 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-[(3R)-2-methyl-3-propan-2-ylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-N,3-dimethyl-N-propan-2-ylbutanamide;ethane;3-formamido-2-oxo-N-prop-2-enylbutanamide;1,1,1-trifluoropropane is sourced from PubChem (CID 143350884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).