1-(1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl)-3-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea;1-ethylsulfanyl-1-(methylamino)propan-2-one;N-prop-2-enylformamide

C31H55N5O6S — CID 143102270

IUPAC1-(1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl)-3-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea;1-ethylsulfanyl-1-(methylamino)propan-2-one;N-prop-2-enylformamide
SMILESC=CCNC=O.CC(C)(C)C(NC(=O)NC(C(=O)N1CCCC1C=O)C(C)(C)C)C(=O)C1CC1.CCSC(NC)C(C)=O
InChIInChI=1S/C21H35N3O4.C6H13NOS.C4H7NO/c1-20(2,3)16(15(26)13-9-10-13)22-19(28)23-17(21(4,5)6)18(27)24-11-7-8-14(24)12-25;1-4-9-6(7-3)5(2)8;1-2-3-5-4-6/h12-14,16-17H,7-11H2,1-6H3,(H2,22,23,28);6-7H,4H2,1-3H3;2,4H,1,3H2,(H,5,6)
InChIKeyAVKUTFXZOQGDMT-UHFFFAOYSA-N
MW625.88 g/mol
LogP3.08
Rot. Bonds13

About 1-(1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl)-3-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea;1-ethylsulfanyl-1-(methylamino)propan-2-one;N-prop-2-enylformamide

1-(1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl)-3-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea;1-ethylsulfanyl-1-(methylamino)propan-2-one;N-prop-2-enylformamide (PubChem CID 143102270) has the molecular formula C31H55N5O6S and a molecular weight of 625.88 g/mol. Its IUPAC name is 1-(1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl)-3-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea;1-ethylsulfanyl-1-(methylamino)propan-2-one;N-prop-2-enylformamide.

Molecular Properties

Compound Name1-(1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl)-3-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea;1-ethylsulfanyl-1-(methylamino)propan-2-one;N-prop-2-enylformamide
PubChem CID143102270
Molecular FormulaC31H55N5O6S
Molecular Weight625.88 g/mol
Exact Mass625.39
IUPAC Name1-(1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl)-3-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea;1-ethylsulfanyl-1-(methylamino)propan-2-one;N-prop-2-enylformamide
SMILESC=CCNC=O.CC(C)(C)C(NC(=O)NC(C(=O)N1CCCC1C=O)C(C)(C)C)C(=O)C1CC1.CCSC(NC)C(C)=O
InChIInChI=1S/C21H35N3O4.C6H13NOS.C4H7NO/c1-20(2,3)16(15(26)13-9-10-13)22-19(28)23-17(21(4,5)6)18(27)24-11-7-8-14(24)12-25;1-4-9-6(7-3)5(2)8;1-2-3-5-4-6/h12-14,16-17H,7-11H2,1-6H3,(H2,22,23,28);6-7H,4H2,1-3H3;2,4H,1,3H2,(H,5,6)
InChIKeyAVKUTFXZOQGDMT-UHFFFAOYSA-N
XLogP3.08
TPSA153.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.88
LogP ≤ 53.08
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[3-(allylamino)-1-(cyclopropylmethyl)-2,3-dioxo-propyl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,9-dithia-3-azaspiro[4.4]nonane-2-carboxamide
CID 46881803
(2S,3R)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-1-pentylsulfanyl-3-(prop-2-enylamino)propyl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 143101881
(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(3S)-2,5,5-trimethyl-4-oxohexan-3-yl]carbamoylamino]butanoyl]-N-[1-ethylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-4-propan-2-ylpyrrolidine-2-carboxamide
CID 143102501
1-[3,3-dimethyl-2-[[2-methyl-1-(1-oxothiolan-2-yl)propyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;N-methylmethanamine
CID 143105760
(2S)-N-[4-amino-1-(2-methylcyclopropyl)-3,4-dioxobutan-2-yl]-1-methylpyrrolidine-2-carboxamide;1-[1-(2-tert-butylsulfanylethyl)cyclohexyl]-3-(1-oxobut-3-en-2-yl)urea;bis(2-methylpropane)
CID 143105915
(2S,3S)-1-[(2S)-2-[[1-(tert-butylsulfanylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide
CID 143106023
3-amino-2-oxo-N-prop-2-enylhept-6-ynamide;butane;1-(1-ethylsulfanylpentan-2-yl)-3-[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea;propane
CID 143106199
(2S)-1-[2-[(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-N-(2-oxopropyl)pyrrolidine-2-carboxamide;propane;N-prop-2-enylformamide
CID 143315138
1-[(2S)-2-[[2-[[1-(tert-butylsulfanylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]amino]propanoyl]-N-(1-cyclopropyl-3-oxobutan-2-yl)pyrrolidine-2-carboxamide;formaldehyde;2-methylpropane;N-methylprop-2-en-1-amine;propane
CID 143354288
(2S)-N-(3-amino-1-cyclobutylsulfanyl-2,3-dioxopropyl)-1-[3,3-dimethyl-2-[[3-methyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;methanamine
CID 143354464
(2S)-1-[3,3-dimethyl-2-[(2,5,5-trimethyl-4-oxohexan-3-yl)carbamoylamino]butanoyl]-N-[1-ethylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide
CID 143355852
1-(1-cycloheptyl-2-oxoethyl)-3-[3,3-dimethyl-1-(methylamino)butan-2-yl]urea;N-(cyclopropylmethyl)-N-ethylthiohydroxylamine;ethane;N-(1-ethylsulfanylpropan-2-yl)-1,3-dimethylpyrrolidine-2-carboxamide;N-methylethanamine;oxaldehyde;propane;prop-1-ene
CID 143357554

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl)-3-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea;1-ethylsulfanyl-1-(methylamino)propan-2-one;N-prop-2-enylformamide?
The IUPAC name of 1-(1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl)-3-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea;1-ethylsulfanyl-1-(methylamino)propan-2-one;N-prop-2-enylformamide (CID 143102270) is 1-(1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl)-3-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea;1-ethylsulfanyl-1-(methylamino)propan-2-one;N-prop-2-enylformamide.
What is the SMILES notation for 1-(1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl)-3-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea;1-ethylsulfanyl-1-(methylamino)propan-2-one;N-prop-2-enylformamide?
The canonical SMILES for 1-(1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl)-3-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea;1-ethylsulfanyl-1-(methylamino)propan-2-one;N-prop-2-enylformamide is C=CCNC=O.CC(C)(C)C(NC(=O)NC(C(=O)N1CCCC1C=O)C(C)(C)C)C(=O)C1CC1.CCSC(NC)C(C)=O.
What is the InChIKey of 1-(1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl)-3-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea;1-ethylsulfanyl-1-(methylamino)propan-2-one;N-prop-2-enylformamide?
The InChIKey is AVKUTFXZOQGDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O4.C6H13NOS.C4H7NO/c1-20(2,3)16(15(26)13-9-10-13)22-19(28)23-17(21(4,5)6)18(27)24-11-7-8-14(24)12-25;1-4-9-6(7-3)5(2)8;1-2-3-5-4-6/h12-14,16-17H,7-11H2,1-6H3,(H2,22,23,28);6-7H,4H2,1-3H3;2,4H,1,3H2,(H,5,6).
What are the key properties of 1-(1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl)-3-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea;1-ethylsulfanyl-1-(methylamino)propan-2-one;N-prop-2-enylformamide?
1-(1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl)-3-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea;1-ethylsulfanyl-1-(methylamino)propan-2-one;N-prop-2-enylformamide has a molecular weight of 625.88 g/mol, XLogP of 3.08, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl)-3-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea;1-ethylsulfanyl-1-(methylamino)propan-2-one;N-prop-2-enylformamide is sourced from PubChem (CID 143102270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).