butane;N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-methylpyrrolidine-2-carboxamide;1-(3,3-dimethyl-1-oxobutan-2-yl)-3-(2-methyl-1-propan-2-ylsulfonyloctan-2-yl)urea

C35H67N5O7S — CID 143106258

IUPACbutane;N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-methylpyrrolidine-2-carboxamide;1-(3,3-dimethyl-1-oxobutan-2-yl)-3-(2-methyl-1-propan-2-ylsulfonyloctan-2-yl)urea
SMILESCCCC.CCCCCCC(C)(CS(=O)(=O)C(C)C)NC(=O)NC(C=O)C(C)(C)C.CN1CCCC1C(=O)NCC(=O)C(=O)NC1CC1
InChIInChI=1S/C19H38N2O4S.C12H19N3O3.C4H10/c1-8-9-10-11-12-19(7,14-26(24,25)15(2)3)21-17(23)20-16(13-22)18(4,5)6;1-15-6-2-3-9(15)11(17)13-7-10(16)12(18)14-8-4-5-8;1-3-4-2/h13,15-16H,8-12,14H2,1-7H3,(H2,20,21,23);8-9H,2-7H2,1H3,(H,13,17)(H,14,18);3-4H2,1-2H3
InChIKeyOJNYJYONHSLOLK-UHFFFAOYSA-N
MW702.02 g/mol
LogP4.30
Rot. Bonds17

About butane;N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-methylpyrrolidine-2-carboxamide;1-(3,3-dimethyl-1-oxobutan-2-yl)-3-(2-methyl-1-propan-2-ylsulfonyloctan-2-yl)urea

butane;N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-methylpyrrolidine-2-carboxamide;1-(3,3-dimethyl-1-oxobutan-2-yl)-3-(2-methyl-1-propan-2-ylsulfonyloctan-2-yl)urea (PubChem CID 143106258) has the molecular formula C35H67N5O7S and a molecular weight of 702.02 g/mol. Its IUPAC name is butane;N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-methylpyrrolidine-2-carboxamide;1-(3,3-dimethyl-1-oxobutan-2-yl)-3-(2-methyl-1-propan-2-ylsulfonyloctan-2-yl)urea.

Molecular Properties

Compound Namebutane;N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-methylpyrrolidine-2-carboxamide;1-(3,3-dimethyl-1-oxobutan-2-yl)-3-(2-methyl-1-propan-2-ylsulfonyloctan-2-yl)urea
PubChem CID143106258
Molecular FormulaC35H67N5O7S
Molecular Weight702.02 g/mol
Exact Mass701.48
IUPAC Namebutane;N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-methylpyrrolidine-2-carboxamide;1-(3,3-dimethyl-1-oxobutan-2-yl)-3-(2-methyl-1-propan-2-ylsulfonyloctan-2-yl)urea
SMILESCCCC.CCCCCCC(C)(CS(=O)(=O)C(C)C)NC(=O)NC(C=O)C(C)(C)C.CN1CCCC1C(=O)NCC(=O)C(=O)NC1CC1
InChIInChI=1S/C19H38N2O4S.C12H19N3O3.C4H10/c1-8-9-10-11-12-19(7,14-26(24,25)15(2)3)21-17(23)20-16(13-22)18(4,5)6;1-15-6-2-3-9(15)11(17)13-7-10(16)12(18)14-8-4-5-8;1-3-4-2/h13,15-16H,8-12,14H2,1-7H3,(H2,20,21,23);8-9H,2-7H2,1H3,(H,13,17)(H,14,18);3-4H2,1-2H3
InChIKeyOJNYJYONHSLOLK-UHFFFAOYSA-N
XLogP4.30
TPSA170.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.02
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze butane;N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-methylpyrrolidine-2-carboxamide;1-(3,3-dimethyl-1-oxobutan-2-yl)-3-(2-methyl-1-propan-2-ylsulfonyloctan-2-yl)urea with MolForge

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Related Compounds

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
1-[2-[3-(tert-butylsulfinylmethyl)octan-3-ylcarbamoylamino]-3-methoxy-3-methylbutanoyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide
CID 143356304
1-[2-[3-(tert-butylsulfinylmethyl)octan-3-ylcarbamoylamino]-3-methoxy-3-methylbutanoyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide;ethylcyclopropane;methane
CID 143356303
butane;1-[2-(cyclohexylcarbamoylamino)-3-methylbutanoyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide;1-methylidenethiolane 1-oxide
CID 143106150
(2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-formamido-2-(1-methylcyclohexyl)acetyl]pyrrolidine-2-carboxamide
CID 145490279
(2R)-N-[1-[[(E)-6-(hexylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
CID 163673543
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
N-(3-hydroxy-3-methylbutyl)-1-methylpyrrolidine-2-carboxamide
CID 130257130
(2S)-1-methyl-N-[(2S)-3-methylbutan-2-yl]pyrrolidine-2-carboxamide
CID 54565310
N-butyl-1-methylpyrrolidine-2-carboxamide;ethane;formaldehyde
CID 142213067
(2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-[[1-[(5S)-2-ethyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 71057636
[1-[[(2S)-1-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexyl]methanesulfinic acid
CID 71057854

Frequently Asked Questions

What is the IUPAC name of butane;N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-methylpyrrolidine-2-carboxamide;1-(3,3-dimethyl-1-oxobutan-2-yl)-3-(2-methyl-1-propan-2-ylsulfonyloctan-2-yl)urea?
The IUPAC name of butane;N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-methylpyrrolidine-2-carboxamide;1-(3,3-dimethyl-1-oxobutan-2-yl)-3-(2-methyl-1-propan-2-ylsulfonyloctan-2-yl)urea (CID 143106258) is butane;N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-methylpyrrolidine-2-carboxamide;1-(3,3-dimethyl-1-oxobutan-2-yl)-3-(2-methyl-1-propan-2-ylsulfonyloctan-2-yl)urea.
What is the SMILES notation for butane;N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-methylpyrrolidine-2-carboxamide;1-(3,3-dimethyl-1-oxobutan-2-yl)-3-(2-methyl-1-propan-2-ylsulfonyloctan-2-yl)urea?
The canonical SMILES for butane;N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-methylpyrrolidine-2-carboxamide;1-(3,3-dimethyl-1-oxobutan-2-yl)-3-(2-methyl-1-propan-2-ylsulfonyloctan-2-yl)urea is CCCC.CCCCCCC(C)(CS(=O)(=O)C(C)C)NC(=O)NC(C=O)C(C)(C)C.CN1CCCC1C(=O)NCC(=O)C(=O)NC1CC1.
What is the InChIKey of butane;N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-methylpyrrolidine-2-carboxamide;1-(3,3-dimethyl-1-oxobutan-2-yl)-3-(2-methyl-1-propan-2-ylsulfonyloctan-2-yl)urea?
The InChIKey is OJNYJYONHSLOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N2O4S.C12H19N3O3.C4H10/c1-8-9-10-11-12-19(7,14-26(24,25)15(2)3)21-17(23)20-16(13-22)18(4,5)6;1-15-6-2-3-9(15)11(17)13-7-10(16)12(18)14-8-4-5-8;1-3-4-2/h13,15-16H,8-12,14H2,1-7H3,(H2,20,21,23);8-9H,2-7H2,1H3,(H,13,17)(H,14,18);3-4H2,1-2H3.
What are the key properties of butane;N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-methylpyrrolidine-2-carboxamide;1-(3,3-dimethyl-1-oxobutan-2-yl)-3-(2-methyl-1-propan-2-ylsulfonyloctan-2-yl)urea?
butane;N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-methylpyrrolidine-2-carboxamide;1-(3,3-dimethyl-1-oxobutan-2-yl)-3-(2-methyl-1-propan-2-ylsulfonyloctan-2-yl)urea has a molecular weight of 702.02 g/mol, XLogP of 4.30, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butane;N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-methylpyrrolidine-2-carboxamide;1-(3,3-dimethyl-1-oxobutan-2-yl)-3-(2-methyl-1-propan-2-ylsulfonyloctan-2-yl)urea is sourced from PubChem (CID 143106258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).