ethene;[6-[methyl-[(2S)-1-[3-(methylamino)propylamino]-1,4-dioxo-4-(sulfanylamino)butan-2-yl]amino]-6-oxohexyl]sulfanyl (Z)-N-methylbut-2-enimidothioate

C22H41N5O3S3 — CID 144603372

IUPACethene;[6-[methyl-[(2S)-1-[3-(methylamino)propylamino]-1,4-dioxo-4-(sulfanylamino)butan-2-yl]amino]-6-oxohexyl]sulfanyl (Z)-N-methylbut-2-enimidothioate
SMILESC/C=C\C(=N/C)SSCCCCCC(=O)N(C)[C@@H](CC(=O)NS)C(=O)NCCCNC.C=C
InChIInChI=1S/C20H37N5O3S3.C2H4/c1-5-10-18(22-3)31-30-14-8-6-7-11-19(27)25(4)16(15-17(26)24-29)20(28)23-13-9-12-21-2;1-2/h5,10,16,21,29H,6-9,11-15H2,1-4H3,(H,23,28)(H,24,26);1-2H2/b10-5-,22-18+;/t16-;/m0./s1
InChIKeyGWOHOYZSEOEHJN-CQTRBQCOSA-N
MW519.80 g/mol
LogP3.24
Rot. Bonds16

About ethene;[6-[methyl-[(2S)-1-[3-(methylamino)propylamino]-1,4-dioxo-4-(sulfanylamino)butan-2-yl]amino]-6-oxohexyl]sulfanyl (Z)-N-methylbut-2-enimidothioate

ethene;[6-[methyl-[(2S)-1-[3-(methylamino)propylamino]-1,4-dioxo-4-(sulfanylamino)butan-2-yl]amino]-6-oxohexyl]sulfanyl (Z)-N-methylbut-2-enimidothioate (PubChem CID 144603372) has the molecular formula C22H41N5O3S3 and a molecular weight of 519.80 g/mol. Its IUPAC name is ethene;[6-[methyl-[(2S)-1-[3-(methylamino)propylamino]-1,4-dioxo-4-(sulfanylamino)butan-2-yl]amino]-6-oxohexyl]sulfanyl (Z)-N-methylbut-2-enimidothioate.

Molecular Properties

Compound Nameethene;[6-[methyl-[(2S)-1-[3-(methylamino)propylamino]-1,4-dioxo-4-(sulfanylamino)butan-2-yl]amino]-6-oxohexyl]sulfanyl (Z)-N-methylbut-2-enimidothioate
PubChem CID144603372
Molecular FormulaC22H41N5O3S3
Molecular Weight519.80 g/mol
Exact Mass519.24
IUPAC Nameethene;[6-[methyl-[(2S)-1-[3-(methylamino)propylamino]-1,4-dioxo-4-(sulfanylamino)butan-2-yl]amino]-6-oxohexyl]sulfanyl (Z)-N-methylbut-2-enimidothioate
SMILESC/C=C\C(=N/C)SSCCCCCC(=O)N(C)[C@@H](CC(=O)NS)C(=O)NCCCNC.C=C
InChIInChI=1S/C20H37N5O3S3.C2H4/c1-5-10-18(22-3)31-30-14-8-6-7-11-19(27)25(4)16(15-17(26)24-29)20(28)23-13-9-12-21-2;1-2/h5,10,16,21,29H,6-9,11-15H2,1-4H3,(H,23,28)(H,24,26);1-2H2/b10-5-,22-18+;/t16-;/m0./s1
InChIKeyGWOHOYZSEOEHJN-CQTRBQCOSA-N
XLogP3.24
TPSA102.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.80
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethene;[6-[methyl-[(2S)-1-[3-(methylamino)propylamino]-1,4-dioxo-4-(sulfanylamino)butan-2-yl]amino]-6-oxohexyl]sulfanyl (Z)-N-methylbut-2-enimidothioate with MolForge

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Related Compounds

N-methyl-N-[1-[3-(methylamino)propylamino]-1,4-dioxopentan-2-yl]heptanamide
CID 171836170
4-[2-(methylamino)ethylamino]-3-[methyl(6-sulfanylhexanoyl)amino]-4-oxobutanoic acid
CID 123487806
(3S)-N-methyl-7-(methylamino)-3-[methyl(6-sulfanylhexanoyl)amino]-4-oxoheptanamide
CID 158653992
6-(2,4-dioxocyclopentyl)sulfanyl-N-methyl-N-[1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]hexanamide
CID 67989749
(2S)-N-[3-(dimethylamino)propyl]-2-[6-(2,4-dioxocyclopentyl)sulfanylhexanoyl-methylamino]-N'-methylbutanediamide
CID 118461670
trimethyl-[2-[[4-methyl-2-[methyl(6-sulfanylhexanoyl)amino]pent-4-enoyl]amino]ethyl]azanium
CID 153363417
6-[2,5-dioxo-1-[tris[3-[6-[methyl-[(2S)-1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]amino]-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]pyrrolidin-3-yl]sulfanyl-N-methyl-N-[(2S)-1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]hexanamide
CID 160713514
N-butyl-2-[methyl(4-oxopentanoyl)amino]-4-oxopentanamide
CID 159896807
N-methyl-N-(5-methyl-2-oxohex-5-en-3-yl)-6-methylsulfanylhexanamide
CID 142314206
tert-butyl (3S)-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-3-[methyl(6-methylsulfanylhexanoyl)amino]-4-oxobutanoate
CID 118461632
N-[5-(methylamino)pentyl]but-2-enamide
CID 91428426
2-[6-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylhexanoyl-methylamino]-5,5-dimethyl-N-[2-(methylamino)ethyl]-4-oxohexanamide
CID 137392219

Frequently Asked Questions

What is the IUPAC name of ethene;[6-[methyl-[(2S)-1-[3-(methylamino)propylamino]-1,4-dioxo-4-(sulfanylamino)butan-2-yl]amino]-6-oxohexyl]sulfanyl (Z)-N-methylbut-2-enimidothioate?
The IUPAC name of ethene;[6-[methyl-[(2S)-1-[3-(methylamino)propylamino]-1,4-dioxo-4-(sulfanylamino)butan-2-yl]amino]-6-oxohexyl]sulfanyl (Z)-N-methylbut-2-enimidothioate (CID 144603372) is ethene;[6-[methyl-[(2S)-1-[3-(methylamino)propylamino]-1,4-dioxo-4-(sulfanylamino)butan-2-yl]amino]-6-oxohexyl]sulfanyl (Z)-N-methylbut-2-enimidothioate.
What is the SMILES notation for ethene;[6-[methyl-[(2S)-1-[3-(methylamino)propylamino]-1,4-dioxo-4-(sulfanylamino)butan-2-yl]amino]-6-oxohexyl]sulfanyl (Z)-N-methylbut-2-enimidothioate?
The canonical SMILES for ethene;[6-[methyl-[(2S)-1-[3-(methylamino)propylamino]-1,4-dioxo-4-(sulfanylamino)butan-2-yl]amino]-6-oxohexyl]sulfanyl (Z)-N-methylbut-2-enimidothioate is C/C=C\C(=N/C)SSCCCCCC(=O)N(C)[C@@H](CC(=O)NS)C(=O)NCCCNC.C=C.
What is the InChIKey of ethene;[6-[methyl-[(2S)-1-[3-(methylamino)propylamino]-1,4-dioxo-4-(sulfanylamino)butan-2-yl]amino]-6-oxohexyl]sulfanyl (Z)-N-methylbut-2-enimidothioate?
The InChIKey is GWOHOYZSEOEHJN-CQTRBQCOSA-N. The full InChI is InChI=1S/C20H37N5O3S3.C2H4/c1-5-10-18(22-3)31-30-14-8-6-7-11-19(27)25(4)16(15-17(26)24-29)20(28)23-13-9-12-21-2;1-2/h5,10,16,21,29H,6-9,11-15H2,1-4H3,(H,23,28)(H,24,26);1-2H2/b10-5-,22-18+;/t16-;/m0./s1.
What are the key properties of ethene;[6-[methyl-[(2S)-1-[3-(methylamino)propylamino]-1,4-dioxo-4-(sulfanylamino)butan-2-yl]amino]-6-oxohexyl]sulfanyl (Z)-N-methylbut-2-enimidothioate?
ethene;[6-[methyl-[(2S)-1-[3-(methylamino)propylamino]-1,4-dioxo-4-(sulfanylamino)butan-2-yl]amino]-6-oxohexyl]sulfanyl (Z)-N-methylbut-2-enimidothioate has a molecular weight of 519.80 g/mol, XLogP of 3.24, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;[6-[methyl-[(2S)-1-[3-(methylamino)propylamino]-1,4-dioxo-4-(sulfanylamino)butan-2-yl]amino]-6-oxohexyl]sulfanyl (Z)-N-methylbut-2-enimidothioate is sourced from PubChem (CID 144603372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).