1-(1-cyclohexyl-2-oxoethyl)-3-methylurea;N-[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-methylpyrrolidine-2-carboxamide;ethane;pent-1-yne;propane

C35H67N5O5 — CID 143356814

IUPAC1-(1-cyclohexyl-2-oxoethyl)-3-methylurea;N-[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-methylpyrrolidine-2-carboxamide;ethane;pent-1-yne;propane
SMILESC#CCCC.C=CCNC(=O)C(=O)C(C)NC(=O)C1CCCN1C.CC.CC.CCC.CNC(=O)NC(C=O)C1CCCCC1
InChIInChI=1S/C13H21N3O3.C10H18N2O2.C5H8.C3H8.2C2H6/c1-4-7-14-13(19)11(17)9(2)15-12(18)10-6-5-8-16(10)3;1-11-10(14)12-9(7-13)8-5-3-2-4-6-8;1-3-5-4-2;1-3-2;2*1-2/h4,9-10H,1,5-8H2,2-3H3,(H,14,19)(H,15,18);7-9H,2-6H2,1H3,(H2,11,12,14);1H,4-5H2,2H3;3H2,1-2H3;2*1-2H3
InChIKeyVBAIDAJYAYRFIR-UHFFFAOYSA-N
MW637.95 g/mol
LogP5.41
Rot. Bonds10

About 1-(1-cyclohexyl-2-oxoethyl)-3-methylurea;N-[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-methylpyrrolidine-2-carboxamide;ethane;pent-1-yne;propane

1-(1-cyclohexyl-2-oxoethyl)-3-methylurea;N-[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-methylpyrrolidine-2-carboxamide;ethane;pent-1-yne;propane (PubChem CID 143356814) has the molecular formula C35H67N5O5 and a molecular weight of 637.95 g/mol. Its IUPAC name is 1-(1-cyclohexyl-2-oxoethyl)-3-methylurea;N-[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-methylpyrrolidine-2-carboxamide;ethane;pent-1-yne;propane.

Molecular Properties

Compound Name1-(1-cyclohexyl-2-oxoethyl)-3-methylurea;N-[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-methylpyrrolidine-2-carboxamide;ethane;pent-1-yne;propane
PubChem CID143356814
Molecular FormulaC35H67N5O5
Molecular Weight637.95 g/mol
Exact Mass637.51
IUPAC Name1-(1-cyclohexyl-2-oxoethyl)-3-methylurea;N-[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-methylpyrrolidine-2-carboxamide;ethane;pent-1-yne;propane
SMILESC#CCCC.C=CCNC(=O)C(=O)C(C)NC(=O)C1CCCN1C.CC.CC.CCC.CNC(=O)NC(C=O)C1CCCCC1
InChIInChI=1S/C13H21N3O3.C10H18N2O2.C5H8.C3H8.2C2H6/c1-4-7-14-13(19)11(17)9(2)15-12(18)10-6-5-8-16(10)3;1-11-10(14)12-9(7-13)8-5-3-2-4-6-8;1-3-5-4-2;1-3-2;2*1-2/h4,9-10H,1,5-8H2,2-3H3,(H,14,19)(H,15,18);7-9H,2-6H2,1H3,(H2,11,12,14);1H,4-5H2,2H3;3H2,1-2H3;2*1-2H3
InChIKeyVBAIDAJYAYRFIR-UHFFFAOYSA-N
XLogP5.41
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.95
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

1-[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide;ethane;propane
CID 143360169
N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-methylpyrrolidine-2-carboxamide
CID 143357934
butane;ethane;1-methyl-3-[1-(1-methylcycloheptyl)-2-oxoethyl]urea;1-methyl-N-pent-4-ynylpyrrolidine-2-carboxamide;propan-2-one;N-prop-2-enylformamide
CID 143354244
1-[2-(2,3-dihydro-1H-inden-2-yl)-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide;ethane;propane
CID 143360793
1-[2-(2,3-dihydro-1H-inden-2-yl)-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide
CID 143105419
dichloromethane;N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-1-formylpyrrolidine-2-carboxamide;3-methylpentan-2-yl N-(1-cyclohexylethyl)carbamate
CID 143314815
3-[5-[[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-methylamino]pentanoylamino]-2-oxo-N-prop-2-enylhept-6-ynamide;ethane
CID 143362159
N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-1-[2-(methylcarbamoylamino)-2-(1-methylcyclohexyl)acetyl]pyrrolidine-2-carboxamide;ethane;propane
CID 143105476
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
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
1-(2-acetamido-2-cyclohexylacetyl)-N-[3-(but-3-ynylcarbamoyl)but-3-en-2-yl]pyrrolidine-2-carboxamide;but-1-ene;propane;propan-2-ol
CID 142268385
butane;N-[1-cyclohexyl-2-[[(1S)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]amino]-2-oxoethyl]pyrazine-2-carboxamide
CID 143361107

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclohexyl-2-oxoethyl)-3-methylurea;N-[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-methylpyrrolidine-2-carboxamide;ethane;pent-1-yne;propane?
The IUPAC name of 1-(1-cyclohexyl-2-oxoethyl)-3-methylurea;N-[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-methylpyrrolidine-2-carboxamide;ethane;pent-1-yne;propane (CID 143356814) is 1-(1-cyclohexyl-2-oxoethyl)-3-methylurea;N-[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-methylpyrrolidine-2-carboxamide;ethane;pent-1-yne;propane.
What is the SMILES notation for 1-(1-cyclohexyl-2-oxoethyl)-3-methylurea;N-[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-methylpyrrolidine-2-carboxamide;ethane;pent-1-yne;propane?
The canonical SMILES for 1-(1-cyclohexyl-2-oxoethyl)-3-methylurea;N-[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-methylpyrrolidine-2-carboxamide;ethane;pent-1-yne;propane is C#CCCC.C=CCNC(=O)C(=O)C(C)NC(=O)C1CCCN1C.CC.CC.CCC.CNC(=O)NC(C=O)C1CCCCC1.
What is the InChIKey of 1-(1-cyclohexyl-2-oxoethyl)-3-methylurea;N-[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-methylpyrrolidine-2-carboxamide;ethane;pent-1-yne;propane?
The InChIKey is VBAIDAJYAYRFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3.C10H18N2O2.C5H8.C3H8.2C2H6/c1-4-7-14-13(19)11(17)9(2)15-12(18)10-6-5-8-16(10)3;1-11-10(14)12-9(7-13)8-5-3-2-4-6-8;1-3-5-4-2;1-3-2;2*1-2/h4,9-10H,1,5-8H2,2-3H3,(H,14,19)(H,15,18);7-9H,2-6H2,1H3,(H2,11,12,14);1H,4-5H2,2H3;3H2,1-2H3;2*1-2H3.
What are the key properties of 1-(1-cyclohexyl-2-oxoethyl)-3-methylurea;N-[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-methylpyrrolidine-2-carboxamide;ethane;pent-1-yne;propane?
1-(1-cyclohexyl-2-oxoethyl)-3-methylurea;N-[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-methylpyrrolidine-2-carboxamide;ethane;pent-1-yne;propane has a molecular weight of 637.95 g/mol, XLogP of 5.41, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclohexyl-2-oxoethyl)-3-methylurea;N-[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-methylpyrrolidine-2-carboxamide;ethane;pent-1-yne;propane is sourced from PubChem (CID 143356814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).