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

C35H59N5O8 — CID 143602471

IUPACtert-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
SMILESC.C=C/C=c1/[nH]c(=O)c(=O)[nH]/c1=C/CC.CC1CCCN1C(=O)CNC(=O)OC(C)(C)C.CCCCC/C=C\C(C)C(NC=O)C(=O)O
InChIInChI=1S/C12H22N2O3.C12H21NO3.C10H12N2O2.CH4/c1-9-6-5-7-14(9)10(15)8-13-11(16)17-12(2,3)4;1-3-4-5-6-7-8-10(2)11(12(15)16)13-9-14;1-3-5-7-8(6-4-2)12-10(14)9(13)11-7;/h9H,5-8H2,1-4H3,(H,13,16);7-11H,3-6H2,1-2H3,(H,13,14)(H,15,16);3,5-6H,1,4H2,2H3,(H,11,13)(H,12,14);1H4/b;8-7-;7-5+,8-6+;
InChIKeyADSASJCZFAPLSE-ZOVBRSEOSA-N
MW677.88 g/mol
LogP3.34
Rot. Bonds13

About 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

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 (PubChem CID 143602471) has the molecular formula C35H59N5O8 and a molecular weight of 677.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID143602471
Molecular FormulaC35H59N5O8
Molecular Weight677.88 g/mol
Exact Mass677.44
IUPAC Nametert-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
SMILESC.C=C/C=c1/[nH]c(=O)c(=O)[nH]/c1=C/CC.CC1CCCN1C(=O)CNC(=O)OC(C)(C)C.CCCCC/C=C\C(C)C(NC=O)C(=O)O
InChIInChI=1S/C12H22N2O3.C12H21NO3.C10H12N2O2.CH4/c1-9-6-5-7-14(9)10(15)8-13-11(16)17-12(2,3)4;1-3-4-5-6-7-8-10(2)11(12(15)16)13-9-14;1-3-5-7-8(6-4-2)12-10(14)9(13)11-7;/h9H,5-8H2,1-4H3,(H,13,16);7-11H,3-6H2,1-2H3,(H,13,14)(H,15,16);3,5-6H,1,4H2,2H3,(H,11,13)(H,12,14);1H4/b;8-7-;7-5+,8-6+;
InChIKeyADSASJCZFAPLSE-ZOVBRSEOSA-N
XLogP3.34
TPSA190.76 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.88
LogP ≤ 53.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

tert-butyl N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamate;ethane;formic acid
CID 143037682
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
2-amino-1-(2-methylpyrrolidin-1-yl)ethanone;(Z)-2-formamidonon-3-enethioic S-acid
CID 143625603
(Z)-2-[[(2S)-1-[2-[[1-(4-fluorophenyl)-4-methyl-2-oxopentan-3-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methyldec-4-enoic acid
CID 143056157
tert-butyl N-[4-(2-methylpyrrolidin-1-yl)-4-oxobutyl]carbamate
CID 67102250
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
tert-butyl N-[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]carbamate;N-cyclopropylsulfonylpentanamide;hept-1-ene
CID 143117458
butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 118516527
acetylene;tert-butyl N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate;2-methylpropane;N-prop-1-en-2-ylacetamide
CID 143675504
[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-2-yl] hydrogen carbonate
CID 91309332
(2S,3S)-3-methyl-2-[[2-(2-methylpiperidin-1-yl)-2-oxoethyl]amino]pentanoic acid
CID 122099884
tert-butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 95973096

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C=C/C=c1/[nH]c(=O)c(=O)[nH]/c1=C/CC.CC1CCCN1C(=O)CNC(=O)OC(C)(C)C.CCCCC/C=C\C(C)C(NC=O)C(=O)O.
What is the InChIKey of 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?
The InChIKey is ADSASJCZFAPLSE-ZOVBRSEOSA-N. The full InChI is InChI=1S/C12H22N2O3.C12H21NO3.C10H12N2O2.CH4/c1-9-6-5-7-14(9)10(15)8-13-11(16)17-12(2,3)4;1-3-4-5-6-7-8-10(2)11(12(15)16)13-9-14;1-3-5-7-8(6-4-2)12-10(14)9(13)11-7;/h9H,5-8H2,1-4H3,(H,13,16);7-11H,3-6H2,1-2H3,(H,13,14)(H,15,16);3,5-6H,1,4H2,2H3,(H,11,13)(H,12,14);1H4/b;8-7-;7-5+,8-6+;.
What are the key properties of 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?
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 has a molecular weight of 677.88 g/mol, XLogP of 3.34, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143602471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).