acetic acid;ethane;1-[1-[ethylsulfanyl(methyl)amino]-3,3-dimethylbutan-2-yl]-3-[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]urea;N-[(Z)-3-methyldec-4-en-2-yl]formamide

C33H67N5O5S — CID 143056062

IUPACacetic acid;ethane;1-[1-[ethylsulfanyl(methyl)amino]-3,3-dimethylbutan-2-yl]-3-[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]urea;N-[(Z)-3-methyldec-4-en-2-yl]formamide
SMILESCC.CC(=O)O.CCCCC/C=C\C(C)C(C)NC=O.CCSN(C)CC(NC(=O)NCC(=O)N1CCC[C@H]1C)C(C)(C)C
InChIInChI=1S/C17H34N4O2S.C12H23NO.C2H4O2.C2H6/c1-7-24-20(6)12-14(17(3,4)5)19-16(23)18-11-15(22)21-10-8-9-13(21)2;1-4-5-6-7-8-9-11(2)12(3)13-10-14;1-2(3)4;1-2/h13-14H,7-12H2,1-6H3,(H2,18,19,23);8-12H,4-7H2,1-3H3,(H,13,14);1H3,(H,3,4);1-2H3/b;9-8-;;/t13-,14?;;;/m1.../s1
InChIKeyXXWOBYZVMRYRIX-IPHVXGOLSA-N
MW646.00 g/mol
LogP6.32
Rot. Bonds15

About acetic acid;ethane;1-[1-[ethylsulfanyl(methyl)amino]-3,3-dimethylbutan-2-yl]-3-[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]urea;N-[(Z)-3-methyldec-4-en-2-yl]formamide

acetic acid;ethane;1-[1-[ethylsulfanyl(methyl)amino]-3,3-dimethylbutan-2-yl]-3-[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]urea;N-[(Z)-3-methyldec-4-en-2-yl]formamide (PubChem CID 143056062) has the molecular formula C33H67N5O5S and a molecular weight of 646.00 g/mol. Its IUPAC name is acetic acid;ethane;1-[1-[ethylsulfanyl(methyl)amino]-3,3-dimethylbutan-2-yl]-3-[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]urea;N-[(Z)-3-methyldec-4-en-2-yl]formamide.

Molecular Properties

Compound Nameacetic acid;ethane;1-[1-[ethylsulfanyl(methyl)amino]-3,3-dimethylbutan-2-yl]-3-[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]urea;N-[(Z)-3-methyldec-4-en-2-yl]formamide
PubChem CID143056062
Molecular FormulaC33H67N5O5S
Molecular Weight646.00 g/mol
Exact Mass645.49
IUPAC Nameacetic acid;ethane;1-[1-[ethylsulfanyl(methyl)amino]-3,3-dimethylbutan-2-yl]-3-[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]urea;N-[(Z)-3-methyldec-4-en-2-yl]formamide
SMILESCC.CC(=O)O.CCCCC/C=C\C(C)C(C)NC=O.CCSN(C)CC(NC(=O)NCC(=O)N1CCC[C@H]1C)C(C)(C)C
InChIInChI=1S/C17H34N4O2S.C12H23NO.C2H4O2.C2H6/c1-7-24-20(6)12-14(17(3,4)5)19-16(23)18-11-15(22)21-10-8-9-13(21)2;1-4-5-6-7-8-9-11(2)12(3)13-10-14;1-2(3)4;1-2/h13-14H,7-12H2,1-6H3,(H2,18,19,23);8-12H,4-7H2,1-3H3,(H,13,14);1H3,(H,3,4);1-2H3/b;9-8-;;/t13-,14?;;;/m1.../s1
InChIKeyXXWOBYZVMRYRIX-IPHVXGOLSA-N
XLogP6.32
TPSA131.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.00
LogP ≤ 56.32
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze acetic acid;ethane;1-[1-[ethylsulfanyl(methyl)amino]-3,3-dimethylbutan-2-yl]-3-[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]urea;N-[(Z)-3-methyldec-4-en-2-yl]formamide with MolForge

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Related Compounds

ethane;formic acid;2-(2-methoxy-3,3-dimethylbutyl)-3H-thieno[2,3-d][1,2]thiazole;N-[(Z)-3-methyldec-4-en-2-yl]formamide;N-[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]formamide
CID 143354725
1-[2-[[1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxylic acid;ethane;2-methylpropane;propane
CID 143104570
2-amino-1-(2-methylpyrrolidin-1-yl)ethanone;(Z)-2-formamidonon-3-enethioic S-acid
CID 143625603
tert-butyl N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamate;(Z)-2-formamido-3-methyldec-4-enoic acid;methane;(5E,6E)-5-prop-2-enylidene-6-propylidenepiperazine-2,3-dione
CID 143602471
(Z)-2-[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]non-3-enoic acid
CID 143355881
(2S)-2-[[(2S)-1-[2-[[3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-methylundecanoic acid
CID 143360981
(1R)-1-[[(2S)-1-[2-[[1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-heptylcyclopropane-1-carboxylic acid
CID 70316097
tert-butyl N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamate;ethane;formic acid
CID 143037682
2-methyl-N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]propanamide
CID 145388256
(1R)-1-[[(2S)-1-[2-[[1-[benzenesulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-octylcyclopropane-1-carboxylic acid
CID 70334332
(2R)-2-[[(2S)-1-[2-[[3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-ethylbut-3-enoic acid
CID 143356611
ethane;methyl 1-[2-[[1-[tert-butyl(methyl)sulfamoyl]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane;propane
CID 143105720

Frequently Asked Questions

What is the IUPAC name of acetic acid;ethane;1-[1-[ethylsulfanyl(methyl)amino]-3,3-dimethylbutan-2-yl]-3-[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]urea;N-[(Z)-3-methyldec-4-en-2-yl]formamide?
The IUPAC name of acetic acid;ethane;1-[1-[ethylsulfanyl(methyl)amino]-3,3-dimethylbutan-2-yl]-3-[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]urea;N-[(Z)-3-methyldec-4-en-2-yl]formamide (CID 143056062) is acetic acid;ethane;1-[1-[ethylsulfanyl(methyl)amino]-3,3-dimethylbutan-2-yl]-3-[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]urea;N-[(Z)-3-methyldec-4-en-2-yl]formamide.
What is the SMILES notation for acetic acid;ethane;1-[1-[ethylsulfanyl(methyl)amino]-3,3-dimethylbutan-2-yl]-3-[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]urea;N-[(Z)-3-methyldec-4-en-2-yl]formamide?
The canonical SMILES for acetic acid;ethane;1-[1-[ethylsulfanyl(methyl)amino]-3,3-dimethylbutan-2-yl]-3-[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]urea;N-[(Z)-3-methyldec-4-en-2-yl]formamide is CC.CC(=O)O.CCCCC/C=C\C(C)C(C)NC=O.CCSN(C)CC(NC(=O)NCC(=O)N1CCC[C@H]1C)C(C)(C)C.
What is the InChIKey of acetic acid;ethane;1-[1-[ethylsulfanyl(methyl)amino]-3,3-dimethylbutan-2-yl]-3-[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]urea;N-[(Z)-3-methyldec-4-en-2-yl]formamide?
The InChIKey is XXWOBYZVMRYRIX-IPHVXGOLSA-N. The full InChI is InChI=1S/C17H34N4O2S.C12H23NO.C2H4O2.C2H6/c1-7-24-20(6)12-14(17(3,4)5)19-16(23)18-11-15(22)21-10-8-9-13(21)2;1-4-5-6-7-8-9-11(2)12(3)13-10-14;1-2(3)4;1-2/h13-14H,7-12H2,1-6H3,(H2,18,19,23);8-12H,4-7H2,1-3H3,(H,13,14);1H3,(H,3,4);1-2H3/b;9-8-;;/t13-,14?;;;/m1.../s1.
What are the key properties of acetic acid;ethane;1-[1-[ethylsulfanyl(methyl)amino]-3,3-dimethylbutan-2-yl]-3-[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]urea;N-[(Z)-3-methyldec-4-en-2-yl]formamide?
acetic acid;ethane;1-[1-[ethylsulfanyl(methyl)amino]-3,3-dimethylbutan-2-yl]-3-[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]urea;N-[(Z)-3-methyldec-4-en-2-yl]formamide has a molecular weight of 646.00 g/mol, XLogP of 6.32, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethane;1-[1-[ethylsulfanyl(methyl)amino]-3,3-dimethylbutan-2-yl]-3-[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]urea;N-[(Z)-3-methyldec-4-en-2-yl]formamide is sourced from PubChem (CID 143056062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).