1-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[1-(3-methoxyphenyl)octan-2-yl]urea;3-formamido-2-oxo-N-prop-2-enylhept-6-ynamide;2-methylpropane

C42H69N5O6 — CID 143357487

IUPAC1-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[1-(3-methoxyphenyl)octan-2-yl]urea;3-formamido-2-oxo-N-prop-2-enylhept-6-ynamide;2-methylpropane
SMILESC#CCCC(NC=O)C(=O)C(=O)NCC=C.CC(C)C.CCCCCCC(Cc1cccc(OC)c1)NC(=O)NC(C(=O)N1CCCC1C)C(C)(C)C
InChIInChI=1S/C27H45N3O3.C11H14N2O3.C4H10/c1-7-8-9-10-15-22(18-21-14-11-16-23(19-21)33-6)28-26(32)29-24(27(3,4)5)25(31)30-17-12-13-20(30)2;1-3-5-6-9(13-8-14)10(15)11(16)12-7-4-2;1-4(2)3/h11,14,16,19-20,22,24H,7-10,12-13,15,17-18H2,1-6H3,(H2,28,29,32);1,4,8-9H,2,5-7H2,(H,12,16)(H,13,14);4H,1-3H3
InChIKeyVHLXYUJAXJOCLH-UHFFFAOYSA-N
MW740.04 g/mol
LogP6.35
Rot. Bonds19

About 1-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[1-(3-methoxyphenyl)octan-2-yl]urea;3-formamido-2-oxo-N-prop-2-enylhept-6-ynamide;2-methylpropane

1-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[1-(3-methoxyphenyl)octan-2-yl]urea;3-formamido-2-oxo-N-prop-2-enylhept-6-ynamide;2-methylpropane (PubChem CID 143357487) has the molecular formula C42H69N5O6 and a molecular weight of 740.04 g/mol. Its IUPAC name is 1-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[1-(3-methoxyphenyl)octan-2-yl]urea;3-formamido-2-oxo-N-prop-2-enylhept-6-ynamide;2-methylpropane.

Molecular Properties

Compound Name1-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[1-(3-methoxyphenyl)octan-2-yl]urea;3-formamido-2-oxo-N-prop-2-enylhept-6-ynamide;2-methylpropane
PubChem CID143357487
Molecular FormulaC42H69N5O6
Molecular Weight740.04 g/mol
Exact Mass739.52
IUPAC Name1-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[1-(3-methoxyphenyl)octan-2-yl]urea;3-formamido-2-oxo-N-prop-2-enylhept-6-ynamide;2-methylpropane
SMILESC#CCCC(NC=O)C(=O)C(=O)NCC=C.CC(C)C.CCCCCCC(Cc1cccc(OC)c1)NC(=O)NC(C(=O)N1CCCC1C)C(C)(C)C
InChIInChI=1S/C27H45N3O3.C11H14N2O3.C4H10/c1-7-8-9-10-15-22(18-21-14-11-16-23(19-21)33-6)28-26(32)29-24(27(3,4)5)25(31)30-17-12-13-20(30)2;1-3-5-6-9(13-8-14)10(15)11(16)12-7-4-2;1-4(2)3/h11,14,16,19-20,22,24H,7-10,12-13,15,17-18H2,1-6H3,(H2,28,29,32);1,4,8-9H,2,5-7H2,(H,12,16)(H,13,14);4H,1-3H3
InChIKeyVHLXYUJAXJOCLH-UHFFFAOYSA-N
XLogP6.35
TPSA145.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.04
LogP ≤ 56.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[3,3-dimethyl-2-(1-phenylnonan-2-ylcarbamoylamino)butanoyl]-N-(2,3-dioxoheptan-4-yl)pyrrolidine-2-carboxamide
CID 143355220
benzyl 2-[[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;cyclohexane;2-methylpropane;2-oxo-N-prop-2-enyl-3-(sulfanylamino)hexanamide
CID 143360278
(2S)-1-[2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3-methylpyrrolidine-2-carboxamide;propane
CID 143363271
(4-methoxyphenyl)methyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate
CID 143102295
tert-butyl 2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;propane
CID 143353319
(2S)-1-[3,3-dimethyl-2-(1-methylsulfinylpentan-2-ylcarbamoylamino)butanoyl]-N-[1,2-dioxo-1-(pent-4-ynylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide
CID 143105906
1-[(2S)-2-[[2-(diethylamino)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane;propane
CID 143354817
benzyl 2-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2,2,2-trifluoroethylcyclopropane
CID 143350689
(2S)-1-[(2S)-2-[[amino(hydroxy)methyl]amino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide
CID 143361213
butane;1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-prop-2-enylformamide
CID 143354931
butane;1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(1,2-dioxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-methylprop-2-en-1-amine
CID 143357328
(1S,2S)-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hex-5-ene-2-carboxamide
CID 143315897

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[1-(3-methoxyphenyl)octan-2-yl]urea;3-formamido-2-oxo-N-prop-2-enylhept-6-ynamide;2-methylpropane?
The IUPAC name of 1-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[1-(3-methoxyphenyl)octan-2-yl]urea;3-formamido-2-oxo-N-prop-2-enylhept-6-ynamide;2-methylpropane (CID 143357487) is 1-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[1-(3-methoxyphenyl)octan-2-yl]urea;3-formamido-2-oxo-N-prop-2-enylhept-6-ynamide;2-methylpropane.
What is the SMILES notation for 1-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[1-(3-methoxyphenyl)octan-2-yl]urea;3-formamido-2-oxo-N-prop-2-enylhept-6-ynamide;2-methylpropane?
The canonical SMILES for 1-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[1-(3-methoxyphenyl)octan-2-yl]urea;3-formamido-2-oxo-N-prop-2-enylhept-6-ynamide;2-methylpropane is C#CCCC(NC=O)C(=O)C(=O)NCC=C.CC(C)C.CCCCCCC(Cc1cccc(OC)c1)NC(=O)NC(C(=O)N1CCCC1C)C(C)(C)C.
What is the InChIKey of 1-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[1-(3-methoxyphenyl)octan-2-yl]urea;3-formamido-2-oxo-N-prop-2-enylhept-6-ynamide;2-methylpropane?
The InChIKey is VHLXYUJAXJOCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N3O3.C11H14N2O3.C4H10/c1-7-8-9-10-15-22(18-21-14-11-16-23(19-21)33-6)28-26(32)29-24(27(3,4)5)25(31)30-17-12-13-20(30)2;1-3-5-6-9(13-8-14)10(15)11(16)12-7-4-2;1-4(2)3/h11,14,16,19-20,22,24H,7-10,12-13,15,17-18H2,1-6H3,(H2,28,29,32);1,4,8-9H,2,5-7H2,(H,12,16)(H,13,14);4H,1-3H3.
What are the key properties of 1-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[1-(3-methoxyphenyl)octan-2-yl]urea;3-formamido-2-oxo-N-prop-2-enylhept-6-ynamide;2-methylpropane?
1-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[1-(3-methoxyphenyl)octan-2-yl]urea;3-formamido-2-oxo-N-prop-2-enylhept-6-ynamide;2-methylpropane has a molecular weight of 740.04 g/mol, XLogP of 6.35, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[1-(3-methoxyphenyl)octan-2-yl]urea;3-formamido-2-oxo-N-prop-2-enylhept-6-ynamide;2-methylpropane is sourced from PubChem (CID 143357487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).