N-[2-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-N-methylacetamide;ethane;formaldehyde;prop-2-en-1-amine;N-(8,8,8-trifluoro-2-oxooctan-4-yl)formamide

C38H75F3N6O6 — CID 143104629

IUPACN-[2-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-N-methylacetamide;ethane;formaldehyde;prop-2-en-1-amine;N-(8,8,8-trifluoro-2-oxooctan-4-yl)formamide
SMILESC=CCN.C=O.CC.CC.CC(=O)CC(CCCC(F)(F)F)NC=O.CC(=O)N(C)CC(NC(=O)NC(C(=O)N1CCCC1C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C21H40N4O3.C9H14F3NO2.C3H7N.2C2H6.CH2O/c1-14-11-10-12-25(14)18(27)17(21(6,7)8)23-19(28)22-16(20(3,4)5)13-24(9)15(2)26;1-7(15)5-8(13-6-14)3-2-4-9(10,11)12;1-2-3-4;3*1-2/h14,16-17H,10-13H2,1-9H3,(H2,22,23,28);6,8H,2-5H2,1H3,(H,13,14);2H,1,3-4H2;2*1-2H3;1H2
InChIKeyMTQRXUZZFHARQF-UHFFFAOYSA-N
MW769.05 g/mol
LogP6.42
Rot. Bonds13

About N-[2-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-N-methylacetamide;ethane;formaldehyde;prop-2-en-1-amine;N-(8,8,8-trifluoro-2-oxooctan-4-yl)formamide

N-[2-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-N-methylacetamide;ethane;formaldehyde;prop-2-en-1-amine;N-(8,8,8-trifluoro-2-oxooctan-4-yl)formamide (PubChem CID 143104629) has the molecular formula C38H75F3N6O6 and a molecular weight of 769.05 g/mol. Its IUPAC name is N-[2-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-N-methylacetamide;ethane;formaldehyde;prop-2-en-1-amine;N-(8,8,8-trifluoro-2-oxooctan-4-yl)formamide.

Molecular Properties

Compound NameN-[2-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-N-methylacetamide;ethane;formaldehyde;prop-2-en-1-amine;N-(8,8,8-trifluoro-2-oxooctan-4-yl)formamide
PubChem CID143104629
Molecular FormulaC38H75F3N6O6
Molecular Weight769.05 g/mol
Exact Mass768.57
IUPAC NameN-[2-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-N-methylacetamide;ethane;formaldehyde;prop-2-en-1-amine;N-(8,8,8-trifluoro-2-oxooctan-4-yl)formamide
SMILESC=CCN.C=O.CC.CC.CC(=O)CC(CCCC(F)(F)F)NC=O.CC(=O)N(C)CC(NC(=O)NC(C(=O)N1CCCC1C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C21H40N4O3.C9H14F3NO2.C3H7N.2C2H6.CH2O/c1-14-11-10-12-25(14)18(27)17(21(6,7)8)23-19(28)22-16(20(3,4)5)13-24(9)15(2)26;1-7(15)5-8(13-6-14)3-2-4-9(10,11)12;1-2-3-4;3*1-2/h14,16-17H,10-13H2,1-9H3,(H2,22,23,28);6,8H,2-5H2,1H3,(H,13,14);2H,1,3-4H2;2*1-2H3;1H2
InChIKeyMTQRXUZZFHARQF-UHFFFAOYSA-N
XLogP6.42
TPSA171.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.05
LogP ≤ 56.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-N-methylacetamide;ethane;formaldehyde;prop-2-en-1-amine;N-(8,8,8-trifluoro-2-oxooctan-4-yl)formamide?
The IUPAC name of N-[2-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-N-methylacetamide;ethane;formaldehyde;prop-2-en-1-amine;N-(8,8,8-trifluoro-2-oxooctan-4-yl)formamide (CID 143104629) is N-[2-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-N-methylacetamide;ethane;formaldehyde;prop-2-en-1-amine;N-(8,8,8-trifluoro-2-oxooctan-4-yl)formamide.
What is the SMILES notation for N-[2-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-N-methylacetamide;ethane;formaldehyde;prop-2-en-1-amine;N-(8,8,8-trifluoro-2-oxooctan-4-yl)formamide?
The canonical SMILES for N-[2-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-N-methylacetamide;ethane;formaldehyde;prop-2-en-1-amine;N-(8,8,8-trifluoro-2-oxooctan-4-yl)formamide is C=CCN.C=O.CC.CC.CC(=O)CC(CCCC(F)(F)F)NC=O.CC(=O)N(C)CC(NC(=O)NC(C(=O)N1CCCC1C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of N-[2-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-N-methylacetamide;ethane;formaldehyde;prop-2-en-1-amine;N-(8,8,8-trifluoro-2-oxooctan-4-yl)formamide?
The InChIKey is MTQRXUZZFHARQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O3.C9H14F3NO2.C3H7N.2C2H6.CH2O/c1-14-11-10-12-25(14)18(27)17(21(6,7)8)23-19(28)22-16(20(3,4)5)13-24(9)15(2)26;1-7(15)5-8(13-6-14)3-2-4-9(10,11)12;1-2-3-4;3*1-2/h14,16-17H,10-13H2,1-9H3,(H2,22,23,28);6,8H,2-5H2,1H3,(H,13,14);2H,1,3-4H2;2*1-2H3;1H2.
What are the key properties of N-[2-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-N-methylacetamide;ethane;formaldehyde;prop-2-en-1-amine;N-(8,8,8-trifluoro-2-oxooctan-4-yl)formamide?
N-[2-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-N-methylacetamide;ethane;formaldehyde;prop-2-en-1-amine;N-(8,8,8-trifluoro-2-oxooctan-4-yl)formamide has a molecular weight of 769.05 g/mol, XLogP of 6.42, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-N-methylacetamide;ethane;formaldehyde;prop-2-en-1-amine;N-(8,8,8-trifluoro-2-oxooctan-4-yl)formamide is sourced from PubChem (CID 143104629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).