N-[2-(cyclopropylmethylamino)-2-oxoethyl]-1-methylpyrrolidine-2-carboxamide;1,1-difluoroethane;1-[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]-3-(3,3-dimethyl-1-oxobutan-2-yl)urea;ethane;propane

C34H70F2N6O4S — CID 143012262

IUPACN-[2-(cyclopropylmethylamino)-2-oxoethyl]-1-methylpyrrolidine-2-carboxamide;1,1-difluoroethane;1-[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]-3-(3,3-dimethyl-1-oxobutan-2-yl)urea;ethane;propane
SMILESCC.CC(F)F.CCC.CN1CCCC1C(=O)NCC(=O)NCC1CC1.CSN(C)CC(NC(=O)NC(C=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C15H31N3O2S.C12H21N3O2.C3H8.C2H4F2.C2H6/c1-14(2,3)11(9-18(7)21-8)16-13(20)17-12(10-19)15(4,5)6;1-15-6-2-3-10(15)12(17)14-8-11(16)13-7-9-4-5-9;1-3-2;1-2(3)4;1-2/h10-12H,9H2,1-8H3,(H2,16,17,20);9-10H,2-8H2,1H3,(H,13,16)(H,14,17);3H2,1-2H3;2H,1H3;1-2H3
InChIKeyORYXKWLUGJVEOT-UHFFFAOYSA-N
MW697.04 g/mol
LogP5.96
Rot. Bonds11

About N-[2-(cyclopropylmethylamino)-2-oxoethyl]-1-methylpyrrolidine-2-carboxamide;1,1-difluoroethane;1-[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]-3-(3,3-dimethyl-1-oxobutan-2-yl)urea;ethane;propane

N-[2-(cyclopropylmethylamino)-2-oxoethyl]-1-methylpyrrolidine-2-carboxamide;1,1-difluoroethane;1-[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]-3-(3,3-dimethyl-1-oxobutan-2-yl)urea;ethane;propane (PubChem CID 143012262) has the molecular formula C34H70F2N6O4S and a molecular weight of 697.04 g/mol. Its IUPAC name is N-[2-(cyclopropylmethylamino)-2-oxoethyl]-1-methylpyrrolidine-2-carboxamide;1,1-difluoroethane;1-[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]-3-(3,3-dimethyl-1-oxobutan-2-yl)urea;ethane;propane.

Molecular Properties

Compound NameN-[2-(cyclopropylmethylamino)-2-oxoethyl]-1-methylpyrrolidine-2-carboxamide;1,1-difluoroethane;1-[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]-3-(3,3-dimethyl-1-oxobutan-2-yl)urea;ethane;propane
PubChem CID143012262
Molecular FormulaC34H70F2N6O4S
Molecular Weight697.04 g/mol
Exact Mass696.51
IUPAC NameN-[2-(cyclopropylmethylamino)-2-oxoethyl]-1-methylpyrrolidine-2-carboxamide;1,1-difluoroethane;1-[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]-3-(3,3-dimethyl-1-oxobutan-2-yl)urea;ethane;propane
SMILESCC.CC(F)F.CCC.CN1CCCC1C(=O)NCC(=O)NCC1CC1.CSN(C)CC(NC(=O)NC(C=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C15H31N3O2S.C12H21N3O2.C3H8.C2H4F2.C2H6/c1-14(2,3)11(9-18(7)21-8)16-13(20)17-12(10-19)15(4,5)6;1-15-6-2-3-10(15)12(17)14-8-11(16)13-7-9-4-5-9;1-3-2;1-2(3)4;1-2/h10-12H,9H2,1-8H3,(H2,16,17,20);9-10H,2-8H2,1H3,(H,13,16)(H,14,17);3H2,1-2H3;2H,1H3;1-2H3
InChIKeyORYXKWLUGJVEOT-UHFFFAOYSA-N
XLogP5.96
TPSA122.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.04
LogP ≤ 55.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-(cyclopropylmethylamino)-2-oxoethyl]-1-methylpyrrolidine-2-carboxamide;1,1-difluoroethane;1-[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]-3-(3,3-dimethyl-1-oxobutan-2-yl)urea;ethane;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylmethylamino)-2-oxoethyl]-1-methylpyrrolidine-2-carboxamide;1,1-difluoroethane;1-[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]-3-(3,3-dimethyl-1-oxobutan-2-yl)urea;ethane;propane?
The IUPAC name of N-[2-(cyclopropylmethylamino)-2-oxoethyl]-1-methylpyrrolidine-2-carboxamide;1,1-difluoroethane;1-[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]-3-(3,3-dimethyl-1-oxobutan-2-yl)urea;ethane;propane (CID 143012262) is N-[2-(cyclopropylmethylamino)-2-oxoethyl]-1-methylpyrrolidine-2-carboxamide;1,1-difluoroethane;1-[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]-3-(3,3-dimethyl-1-oxobutan-2-yl)urea;ethane;propane.
What is the SMILES notation for N-[2-(cyclopropylmethylamino)-2-oxoethyl]-1-methylpyrrolidine-2-carboxamide;1,1-difluoroethane;1-[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]-3-(3,3-dimethyl-1-oxobutan-2-yl)urea;ethane;propane?
The canonical SMILES for N-[2-(cyclopropylmethylamino)-2-oxoethyl]-1-methylpyrrolidine-2-carboxamide;1,1-difluoroethane;1-[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]-3-(3,3-dimethyl-1-oxobutan-2-yl)urea;ethane;propane is CC.CC(F)F.CCC.CN1CCCC1C(=O)NCC(=O)NCC1CC1.CSN(C)CC(NC(=O)NC(C=O)C(C)(C)C)C(C)(C)C.
What is the InChIKey of N-[2-(cyclopropylmethylamino)-2-oxoethyl]-1-methylpyrrolidine-2-carboxamide;1,1-difluoroethane;1-[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]-3-(3,3-dimethyl-1-oxobutan-2-yl)urea;ethane;propane?
The InChIKey is ORYXKWLUGJVEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O2S.C12H21N3O2.C3H8.C2H4F2.C2H6/c1-14(2,3)11(9-18(7)21-8)16-13(20)17-12(10-19)15(4,5)6;1-15-6-2-3-10(15)12(17)14-8-11(16)13-7-9-4-5-9;1-3-2;1-2(3)4;1-2/h10-12H,9H2,1-8H3,(H2,16,17,20);9-10H,2-8H2,1H3,(H,13,16)(H,14,17);3H2,1-2H3;2H,1H3;1-2H3.
What are the key properties of N-[2-(cyclopropylmethylamino)-2-oxoethyl]-1-methylpyrrolidine-2-carboxamide;1,1-difluoroethane;1-[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]-3-(3,3-dimethyl-1-oxobutan-2-yl)urea;ethane;propane?
N-[2-(cyclopropylmethylamino)-2-oxoethyl]-1-methylpyrrolidine-2-carboxamide;1,1-difluoroethane;1-[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]-3-(3,3-dimethyl-1-oxobutan-2-yl)urea;ethane;propane has a molecular weight of 697.04 g/mol, XLogP of 5.96, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylmethylamino)-2-oxoethyl]-1-methylpyrrolidine-2-carboxamide;1,1-difluoroethane;1-[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]-3-(3,3-dimethyl-1-oxobutan-2-yl)urea;ethane;propane is sourced from PubChem (CID 143012262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).