N-(1-amino-5-cyclobutyl-1,2-dioxopentan-3-yl)-1-methylpyrrolidine-2-carboxamide;N-tert-butyl-3-[(3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]propanamide;chloromethane;ethane;2-methylpropane

C39H80Cl2N6O6 — CID 143358727

IUPACN-(1-amino-5-cyclobutyl-1,2-dioxopentan-3-yl)-1-methylpyrrolidine-2-carboxamide;N-tert-butyl-3-[(3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]propanamide;chloromethane;ethane;2-methylpropane
SMILESCC.CC.CC(C)(C)NC(=O)CCNC(=O)NC(C=O)C(C)(C)C.CC(C)C.CCl.CCl.CN1CCCC1C(=O)NC(CCC1CCC1)C(=O)C(N)=O
InChIInChI=1S/C15H25N3O3.C14H27N3O3.C4H10.2C2H6.2CH3Cl/c1-18-9-3-6-12(18)15(21)17-11(13(19)14(16)20)8-7-10-4-2-5-10;1-13(2,3)10(9-18)16-12(20)15-8-7-11(19)17-14(4,5)6;1-4(2)3;4*1-2/h10-12H,2-9H2,1H3,(H2,16,20)(H,17,21);9-10H,7-8H2,1-6H3,(H,17,19)(H2,15,16,20);4H,1-3H3;2*1-2H3;2*1H3
InChIKeyOYLHNTXNLYDXSQ-UHFFFAOYSA-N
MW800.01 g/mol
LogP6.83
Rot. Bonds12

About N-(1-amino-5-cyclobutyl-1,2-dioxopentan-3-yl)-1-methylpyrrolidine-2-carboxamide;N-tert-butyl-3-[(3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]propanamide;chloromethane;ethane;2-methylpropane

N-(1-amino-5-cyclobutyl-1,2-dioxopentan-3-yl)-1-methylpyrrolidine-2-carboxamide;N-tert-butyl-3-[(3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]propanamide;chloromethane;ethane;2-methylpropane (PubChem CID 143358727) has the molecular formula C39H80Cl2N6O6 and a molecular weight of 800.01 g/mol. Its IUPAC name is N-(1-amino-5-cyclobutyl-1,2-dioxopentan-3-yl)-1-methylpyrrolidine-2-carboxamide;N-tert-butyl-3-[(3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]propanamide;chloromethane;ethane;2-methylpropane.

Molecular Properties

Compound NameN-(1-amino-5-cyclobutyl-1,2-dioxopentan-3-yl)-1-methylpyrrolidine-2-carboxamide;N-tert-butyl-3-[(3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]propanamide;chloromethane;ethane;2-methylpropane
PubChem CID143358727
Molecular FormulaC39H80Cl2N6O6
Molecular Weight800.01 g/mol
Exact Mass798.55
IUPAC NameN-(1-amino-5-cyclobutyl-1,2-dioxopentan-3-yl)-1-methylpyrrolidine-2-carboxamide;N-tert-butyl-3-[(3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]propanamide;chloromethane;ethane;2-methylpropane
SMILESCC.CC.CC(C)(C)NC(=O)CCNC(=O)NC(C=O)C(C)(C)C.CC(C)C.CCl.CCl.CN1CCCC1C(=O)NC(CCC1CCC1)C(=O)C(N)=O
InChIInChI=1S/C15H25N3O3.C14H27N3O3.C4H10.2C2H6.2CH3Cl/c1-18-9-3-6-12(18)15(21)17-11(13(19)14(16)20)8-7-10-4-2-5-10;1-13(2,3)10(9-18)16-12(20)15-8-7-11(19)17-14(4,5)6;1-4(2)3;4*1-2/h10-12H,2-9H2,1H3,(H2,16,20)(H,17,21);9-10H,7-8H2,1-6H3,(H,17,19)(H2,15,16,20);4H,1-3H3;2*1-2H3;2*1H3
InChIKeyOYLHNTXNLYDXSQ-UHFFFAOYSA-N
XLogP6.83
TPSA179.80 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.01
LogP ≤ 56.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(1-amino-5-cyclobutyl-1,2-dioxopentan-3-yl)-1-methylpyrrolidine-2-carboxamide
CID 143358728
N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-methylpyrrolidine-2-carboxamide;1-(3,3-dimethyl-1-oxobutan-2-yl)-3-methylurea;propane
CID 143314585
N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;methanethiol;2-methylpropane
CID 143358295
N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-methylpyrrolidine-2-carboxamide;1-[(3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]-N-[(3-methoxyphenyl)methyl]cyclohexane-1-carboxamide
CID 143356218
1-[1-(tert-butylsulfinylmethyl)cyclohexyl]-3-(3,3-dimethyl-1-oxobutan-2-yl)urea;N-[1,2-dioxo-1-(propylamino)hept-6-yn-3-yl]-1-methylpyrrolidine-2-carboxamide;ethane
CID 143106062
(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide
CID 58262796
(2S,4S)-N-[(2R)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide
CID 130438377
(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-(methylamino)butanoyl]pyrrolidine-2-carboxamide
CID 143354355
N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-(methylamino)butanoyl]pyrrolidine-2-carboxamide
CID 143314594
(2S)-1-methyl-N-[(2S)-3-methylbutan-2-yl]pyrrolidine-2-carboxamide
CID 54565310
(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(tert-butylcarbamoylamino)-4-(prop-2-enoylamino)butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 152799074
N-(1-amino-1,2-dioxohexan-3-yl)-1-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]pyrrolidine-2-carboxamide
CID 76749559

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-5-cyclobutyl-1,2-dioxopentan-3-yl)-1-methylpyrrolidine-2-carboxamide;N-tert-butyl-3-[(3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]propanamide;chloromethane;ethane;2-methylpropane?
The IUPAC name of N-(1-amino-5-cyclobutyl-1,2-dioxopentan-3-yl)-1-methylpyrrolidine-2-carboxamide;N-tert-butyl-3-[(3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]propanamide;chloromethane;ethane;2-methylpropane (CID 143358727) is N-(1-amino-5-cyclobutyl-1,2-dioxopentan-3-yl)-1-methylpyrrolidine-2-carboxamide;N-tert-butyl-3-[(3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]propanamide;chloromethane;ethane;2-methylpropane.
What is the SMILES notation for N-(1-amino-5-cyclobutyl-1,2-dioxopentan-3-yl)-1-methylpyrrolidine-2-carboxamide;N-tert-butyl-3-[(3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]propanamide;chloromethane;ethane;2-methylpropane?
The canonical SMILES for N-(1-amino-5-cyclobutyl-1,2-dioxopentan-3-yl)-1-methylpyrrolidine-2-carboxamide;N-tert-butyl-3-[(3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]propanamide;chloromethane;ethane;2-methylpropane is CC.CC.CC(C)(C)NC(=O)CCNC(=O)NC(C=O)C(C)(C)C.CC(C)C.CCl.CCl.CN1CCCC1C(=O)NC(CCC1CCC1)C(=O)C(N)=O.
What is the InChIKey of N-(1-amino-5-cyclobutyl-1,2-dioxopentan-3-yl)-1-methylpyrrolidine-2-carboxamide;N-tert-butyl-3-[(3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]propanamide;chloromethane;ethane;2-methylpropane?
The InChIKey is OYLHNTXNLYDXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3.C14H27N3O3.C4H10.2C2H6.2CH3Cl/c1-18-9-3-6-12(18)15(21)17-11(13(19)14(16)20)8-7-10-4-2-5-10;1-13(2,3)10(9-18)16-12(20)15-8-7-11(19)17-14(4,5)6;1-4(2)3;4*1-2/h10-12H,2-9H2,1H3,(H2,16,20)(H,17,21);9-10H,7-8H2,1-6H3,(H,17,19)(H2,15,16,20);4H,1-3H3;2*1-2H3;2*1H3.
What are the key properties of N-(1-amino-5-cyclobutyl-1,2-dioxopentan-3-yl)-1-methylpyrrolidine-2-carboxamide;N-tert-butyl-3-[(3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]propanamide;chloromethane;ethane;2-methylpropane?
N-(1-amino-5-cyclobutyl-1,2-dioxopentan-3-yl)-1-methylpyrrolidine-2-carboxamide;N-tert-butyl-3-[(3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]propanamide;chloromethane;ethane;2-methylpropane has a molecular weight of 800.01 g/mol, XLogP of 6.83, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-5-cyclobutyl-1,2-dioxopentan-3-yl)-1-methylpyrrolidine-2-carboxamide;N-tert-butyl-3-[(3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]propanamide;chloromethane;ethane;2-methylpropane is sourced from PubChem (CID 143358727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).