[1-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]-2-[3-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]phenoxy]ethyl] thiocyanate;[2-[2-[2-[3-[[(E)-4-methylpent-2-enyl]amino]-3-oxopropoxy]ethoxy]ethoxy]-4-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-yl] thiocyanate;[1-[2-[2-[4-[2-(4-methylpent-2-ynoxy)ethylamino]-4-oxobutoxy]ethoxy]ethoxy]-2-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]ethyl] thiocyanate;[1-(4-methylpent-2-ynoxy)-4-(propan-2-ylamino)butyl] thiocyanate;[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]-1-[3-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]propan-2-yl] thiocyanate;[1-[2-[2-[3-(4-methylpent-2-ynylamino)-3-oxopropoxy]ethoxy]ethoxy]-4-(propan-2-ylamino)butyl] thiocyanate

C153H254N20O33S6 — CID 167622366

IUPAC[1-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]-2-[3-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]phenoxy]ethyl] thiocyanate;[2-[2-[2-[3-[[(E)-4-methylpent-2-enyl]amino]-3-oxopropoxy]ethoxy]ethoxy]-4-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-yl] thiocyanate;[1-[2-[2-[4-[2-(4-methylpent-2-ynoxy)ethylamino]-4-oxobutoxy]ethoxy]ethoxy]-2-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]ethyl] thiocyanate;[1-(4-methylpent-2-ynoxy)-4-(propan-2-ylamino)butyl] thiocyanate;[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]-1-[3-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]propan-2-yl] thiocyanate;[1-[2-[2-[3-(4-methylpent-2-ynylamino)-3-oxopropoxy]ethoxy]ethoxy]-4-(propan-2-ylamino)butyl] thiocyanate
SMILESCC(C)/C=C/CNC(=O)CCOCCOCCOC(C)(CCOCCOCCNC(C)C)SC#N.CC(C)/C=C/CNC(=O)COCCOC(COc1cccc(NC(=O)CCOCCOCCNC(C)C)c1)SC#N.CC(C)C#CCNC(=O)CCOCCOCCOC(CCCNC(C)C)SC#N.CC(C)C#CCNC(=O)COCCOC(C)(COc1cccc(C(=O)NCCOCCOCCOCCCNC(C)C)c1)SC#N.CC(C)C#CCOC(CCCNC(C)C)SC#N.CC(C)C#CCOCCNC(=O)CCCOCCOCCOC(COc1cccc(C(=O)NCCNC(C)C)c1)SC#N
InChIInChI=1S/C33H52N4O8S.C31H48N4O7S.C29H46N4O7S.C25H47N3O6S.C21H37N3O4S.C14H24N2OS/c1-27(2)9-7-12-36-31(38)24-43-21-22-45-33(5,46-26-34)25-44-30-11-6-10-29(23-30)32(39)37-14-16-41-18-20-42-19-17-40-15-8-13-35-28(3)4;1-25(2)8-6-15-38-17-14-34-29(36)11-7-16-39-18-19-40-20-21-41-30(43-24-32)23-42-28-10-5-9-27(22-28)31(37)35-13-12-33-26(3)4;1-23(2)7-6-11-32-28(35)20-38-17-18-39-29(41-22-30)21-40-26-9-5-8-25(19-26)33-27(34)10-13-36-15-16-37-14-12-31-24(3)4;1-22(2)7-6-10-28-24(29)8-12-30-15-18-33-19-20-34-25(5,35-21-26)9-13-31-16-17-32-14-11-27-23(3)4;1-18(2)7-5-11-24-20(25)9-12-26-13-14-27-15-16-28-21(29-17-22)8-6-10-23-19(3)4;1-12(2)7-6-10-17-14(18-11-15)8-5-9-16-13(3)4/h6,10-11,23,27-28,35H,8,12-22,24-25H2,1-5H3,(H,36,38)(H,37,39);5,9-10,22,25-26,30,33H,7,11-21,23H2,1-4H3,(H,34,36)(H,35,37);5-9,19,23-24,29,31H,10-18,20-21H2,1-4H3,(H,32,35)(H,33,34);6-7,22-23,27H,8-20H2,1-5H3,(H,28,29);18-19,21,23H,6,8-16H2,1-4H3,(H,24,25);12-14,16H,5,8-10H2,1-4H3/b;;2*7-6+;;
InChIKeyMPUBWIROWYEVFT-ZRZYEMLTSA-N
MW3094.22 g/mol
LogP17.86
Rot. Bonds123

About [1-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]-2-[3-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]phenoxy]ethyl] thiocyanate;[2-[2-[2-[3-[[(E)-4-methylpent-2-enyl]amino]-3-oxopropoxy]ethoxy]ethoxy]-4-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-yl] thiocyanate;[1-[2-[2-[4-[2-(4-methylpent-2-ynoxy)ethylamino]-4-oxobutoxy]ethoxy]ethoxy]-2-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]ethyl] thiocyanate;[1-(4-methylpent-2-ynoxy)-4-(propan-2-ylamino)butyl] thiocyanate;[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]-1-[3-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]propan-2-yl] thiocyanate;[1-[2-[2-[3-(4-methylpent-2-ynylamino)-3-oxopropoxy]ethoxy]ethoxy]-4-(propan-2-ylamino)butyl] thiocyanate

[1-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]-2-[3-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]phenoxy]ethyl] thiocyanate;[2-[2-[2-[3-[[(E)-4-methylpent-2-enyl]amino]-3-oxopropoxy]ethoxy]ethoxy]-4-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-yl] thiocyanate;[1-[2-[2-[4-[2-(4-methylpent-2-ynoxy)ethylamino]-4-oxobutoxy]ethoxy]ethoxy]-2-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]ethyl] thiocyanate;[1-(4-methylpent-2-ynoxy)-4-(propan-2-ylamino)butyl] thiocyanate;[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]-1-[3-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]propan-2-yl] thiocyanate;[1-[2-[2-[3-(4-methylpent-2-ynylamino)-3-oxopropoxy]ethoxy]ethoxy]-4-(propan-2-ylamino)butyl] thiocyanate (PubChem CID 167622366) has the molecular formula C153H254N20O33S6 and a molecular weight of 3094.22 g/mol. Its IUPAC name is [1-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]-2-[3-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]phenoxy]ethyl] thiocyanate;[2-[2-[2-[3-[[(E)-4-methylpent-2-enyl]amino]-3-oxopropoxy]ethoxy]ethoxy]-4-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-yl] thiocyanate;[1-[2-[2-[4-[2-(4-methylpent-2-ynoxy)ethylamino]-4-oxobutoxy]ethoxy]ethoxy]-2-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]ethyl] thiocyanate;[1-(4-methylpent-2-ynoxy)-4-(propan-2-ylamino)butyl] thiocyanate;[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]-1-[3-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]propan-2-yl] thiocyanate;[1-[2-[2-[3-(4-methylpent-2-ynylamino)-3-oxopropoxy]ethoxy]ethoxy]-4-(propan-2-ylamino)butyl] thiocyanate.

Molecular Properties

Compound Name[1-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]-2-[3-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]phenoxy]ethyl] thiocyanate;[2-[2-[2-[3-[[(E)-4-methylpent-2-enyl]amino]-3-oxopropoxy]ethoxy]ethoxy]-4-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-yl] thiocyanate;[1-[2-[2-[4-[2-(4-methylpent-2-ynoxy)ethylamino]-4-oxobutoxy]ethoxy]ethoxy]-2-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]ethyl] thiocyanate;[1-(4-methylpent-2-ynoxy)-4-(propan-2-ylamino)butyl] thiocyanate;[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]-1-[3-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]propan-2-yl] thiocyanate;[1-[2-[2-[3-(4-methylpent-2-ynylamino)-3-oxopropoxy]ethoxy]ethoxy]-4-(propan-2-ylamino)butyl] thiocyanate
PubChem CID167622366
Molecular FormulaC153H254N20O33S6
Molecular Weight3094.22 g/mol
Exact Mass3091.71
IUPAC Name[1-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]-2-[3-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]phenoxy]ethyl] thiocyanate;[2-[2-[2-[3-[[(E)-4-methylpent-2-enyl]amino]-3-oxopropoxy]ethoxy]ethoxy]-4-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-yl] thiocyanate;[1-[2-[2-[4-[2-(4-methylpent-2-ynoxy)ethylamino]-4-oxobutoxy]ethoxy]ethoxy]-2-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]ethyl] thiocyanate;[1-(4-methylpent-2-ynoxy)-4-(propan-2-ylamino)butyl] thiocyanate;[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]-1-[3-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]propan-2-yl] thiocyanate;[1-[2-[2-[3-(4-methylpent-2-ynylamino)-3-oxopropoxy]ethoxy]ethoxy]-4-(propan-2-ylamino)butyl] thiocyanate
SMILESCC(C)/C=C/CNC(=O)CCOCCOCCOC(C)(CCOCCOCCNC(C)C)SC#N.CC(C)/C=C/CNC(=O)COCCOC(COc1cccc(NC(=O)CCOCCOCCNC(C)C)c1)SC#N.CC(C)C#CCNC(=O)CCOCCOCCOC(CCCNC(C)C)SC#N.CC(C)C#CCNC(=O)COCCOC(C)(COc1cccc(C(=O)NCCOCCOCCOCCCNC(C)C)c1)SC#N.CC(C)C#CCOC(CCCNC(C)C)SC#N.CC(C)C#CCOCCNC(=O)CCCOCCOCCOC(COc1cccc(C(=O)NCCNC(C)C)c1)SC#N
InChIInChI=1S/C33H52N4O8S.C31H48N4O7S.C29H46N4O7S.C25H47N3O6S.C21H37N3O4S.C14H24N2OS/c1-27(2)9-7-12-36-31(38)24-43-21-22-45-33(5,46-26-34)25-44-30-11-6-10-29(23-30)32(39)37-14-16-41-18-20-42-19-17-40-15-8-13-35-28(3)4;1-25(2)8-6-15-38-17-14-34-29(36)11-7-16-39-18-19-40-20-21-41-30(43-24-32)23-42-28-10-5-9-27(22-28)31(37)35-13-12-33-26(3)4;1-23(2)7-6-11-32-28(35)20-38-17-18-39-29(41-22-30)21-40-26-9-5-8-25(19-26)33-27(34)10-13-36-15-16-37-14-12-31-24(3)4;1-22(2)7-6-10-28-24(29)8-12-30-15-18-33-19-20-34-25(5,35-21-26)9-13-31-16-17-32-14-11-27-23(3)4;1-18(2)7-5-11-24-20(25)9-12-26-13-14-27-15-16-28-21(29-17-22)8-6-10-23-19(3)4;1-12(2)7-6-10-17-14(18-11-15)8-5-9-16-13(3)4/h6,10-11,23,27-28,35H,8,12-22,24-25H2,1-5H3,(H,36,38)(H,37,39);5,9-10,22,25-26,30,33H,7,11-21,23H2,1-4H3,(H,34,36)(H,35,37);5-9,19,23-24,29,31H,10-18,20-21H2,1-4H3,(H,32,35)(H,33,34);6-7,22-23,27H,8-20H2,1-5H3,(H,28,29);18-19,21,23H,6,8-16H2,1-4H3,(H,24,25);12-14,16H,5,8-10H2,1-4H3/b;;2*7-6+;;
InChIKeyMPUBWIROWYEVFT-ZRZYEMLTSA-N
XLogP17.86
TPSA678.47 Ų
H-Bond Donors14
H-Bond Acceptors51
Rotatable Bonds123
Heavy Atoms212
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003094.22
LogP ≤ 517.86
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [1-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]-2-[3-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]phenoxy]ethyl] thiocyanate;[2-[2-[2-[3-[[(E)-4-methylpent-2-enyl]amino]-3-oxopropoxy]ethoxy]ethoxy]-4-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-yl] thiocyanate;[1-[2-[2-[4-[2-(4-methylpent-2-ynoxy)ethylamino]-4-oxobutoxy]ethoxy]ethoxy]-2-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]ethyl] thiocyanate;[1-(4-methylpent-2-ynoxy)-4-(propan-2-ylamino)butyl] thiocyanate;[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]-1-[3-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]propan-2-yl] thiocyanate;[1-[2-[2-[3-(4-methylpent-2-ynylamino)-3-oxopropoxy]ethoxy]ethoxy]-4-(propan-2-ylamino)butyl] thiocyanate with MolForge

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Related Compounds

N-[3-[2-(methyldisulfanyl)-2-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanamide;3-[2-(methyldisulfanyl)-2-[2-[2-[4-[2-(4-methylpent-2-ynoxy)ethylamino]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-N-[2-(propan-2-ylamino)ethyl]benzamide;4-(methyldisulfanyl)-4-(4-methylpent-2-ynoxy)-N-propan-2-ylbutan-1-amine;3-[2-(methyldisulfanyl)-2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(propan-2-ylamino)ethyl]benzamide;3-[2-(methyldisulfanyl)-2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]propoxy]-N-[2-(propan-2-ylamino)ethyl]benzamide;3-[2-(methyldisulfanyl)-2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]propoxy]-N-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide;3-[2-[2-[1-(methyldisulfanyl)-4-(propan-2-ylamino)butoxy]ethoxy]ethoxy]-N-(4-methylpent-2-ynyl)propanamide;3-[2-[2-[2-(methyldisulfanyl)-4-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-yl]oxyethoxy]ethoxy]-N-[(E)-4-methylpent-2-enyl]propanamide
CID 167570158
[(1S)-2-[3-[3-[2-[2-(methylamino)ethoxy]ethoxy]propanoylamino]phenoxy]-1-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethyl] thiocyanate
CID 155257579
N-[3-[2-(tert-butyldisulfanyl)-2-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanamide
CID 155048741
3-[2-azido-2-[2-[2-[2-(4-methylpent-2-ynoxy)ethylamino]-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 159308381
N-[3-[2-azido-2-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanamide
CID 155048689
3-[2-(tert-butyldisulfanyl)-2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(7-methyloctanoylamino)ethyl]benzamide
CID 164933484
[2-[2-[2-[3-(4-methylpent-2-ynylamino)-3-oxopropoxy]ethoxy]ethoxy]-4-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-yl] thiocyanate
CID 166562559
[2-[2-(2-methylpropoxy)ethoxy]-1-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]propan-2-yl] thiocyanate
CID 155048859
3-[2-[2-(methylamino)ethoxy]ethoxy]-N-[3-[2-(methyldisulfanyl)-2-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]propanamide
CID 155048586
N-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethyl]-3-[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]propoxy]benzamide;thiocyanic acid
CID 154642859
3-[2-azido-2-[2-[2-[4-[2-(4-methylpent-2-ynoxy)ethylamino]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-N-(3-methylbutyl)benzamide
CID 168756251
3-[(2S)-2-(tert-butyldisulfanyl)-2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide
CID 155242850

Frequently Asked Questions

What is the IUPAC name of [1-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]-2-[3-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]phenoxy]ethyl] thiocyanate;[2-[2-[2-[3-[[(E)-4-methylpent-2-enyl]amino]-3-oxopropoxy]ethoxy]ethoxy]-4-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-yl] thiocyanate;[1-[2-[2-[4-[2-(4-methylpent-2-ynoxy)ethylamino]-4-oxobutoxy]ethoxy]ethoxy]-2-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]ethyl] thiocyanate;[1-(4-methylpent-2-ynoxy)-4-(propan-2-ylamino)butyl] thiocyanate;[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]-1-[3-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]propan-2-yl] thiocyanate;[1-[2-[2-[3-(4-methylpent-2-ynylamino)-3-oxopropoxy]ethoxy]ethoxy]-4-(propan-2-ylamino)butyl] thiocyanate?
The IUPAC name of [1-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]-2-[3-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]phenoxy]ethyl] thiocyanate;[2-[2-[2-[3-[[(E)-4-methylpent-2-enyl]amino]-3-oxopropoxy]ethoxy]ethoxy]-4-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-yl] thiocyanate;[1-[2-[2-[4-[2-(4-methylpent-2-ynoxy)ethylamino]-4-oxobutoxy]ethoxy]ethoxy]-2-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]ethyl] thiocyanate;[1-(4-methylpent-2-ynoxy)-4-(propan-2-ylamino)butyl] thiocyanate;[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]-1-[3-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]propan-2-yl] thiocyanate;[1-[2-[2-[3-(4-methylpent-2-ynylamino)-3-oxopropoxy]ethoxy]ethoxy]-4-(propan-2-ylamino)butyl] thiocyanate (CID 167622366) is [1-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]-2-[3-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]phenoxy]ethyl] thiocyanate;[2-[2-[2-[3-[[(E)-4-methylpent-2-enyl]amino]-3-oxopropoxy]ethoxy]ethoxy]-4-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-yl] thiocyanate;[1-[2-[2-[4-[2-(4-methylpent-2-ynoxy)ethylamino]-4-oxobutoxy]ethoxy]ethoxy]-2-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]ethyl] thiocyanate;[1-(4-methylpent-2-ynoxy)-4-(propan-2-ylamino)butyl] thiocyanate;[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]-1-[3-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]propan-2-yl] thiocyanate;[1-[2-[2-[3-(4-methylpent-2-ynylamino)-3-oxopropoxy]ethoxy]ethoxy]-4-(propan-2-ylamino)butyl] thiocyanate.
What is the SMILES notation for [1-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]-2-[3-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]phenoxy]ethyl] thiocyanate;[2-[2-[2-[3-[[(E)-4-methylpent-2-enyl]amino]-3-oxopropoxy]ethoxy]ethoxy]-4-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-yl] thiocyanate;[1-[2-[2-[4-[2-(4-methylpent-2-ynoxy)ethylamino]-4-oxobutoxy]ethoxy]ethoxy]-2-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]ethyl] thiocyanate;[1-(4-methylpent-2-ynoxy)-4-(propan-2-ylamino)butyl] thiocyanate;[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]-1-[3-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]propan-2-yl] thiocyanate;[1-[2-[2-[3-(4-methylpent-2-ynylamino)-3-oxopropoxy]ethoxy]ethoxy]-4-(propan-2-ylamino)butyl] thiocyanate?
The canonical SMILES for [1-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]-2-[3-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]phenoxy]ethyl] thiocyanate;[2-[2-[2-[3-[[(E)-4-methylpent-2-enyl]amino]-3-oxopropoxy]ethoxy]ethoxy]-4-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-yl] thiocyanate;[1-[2-[2-[4-[2-(4-methylpent-2-ynoxy)ethylamino]-4-oxobutoxy]ethoxy]ethoxy]-2-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]ethyl] thiocyanate;[1-(4-methylpent-2-ynoxy)-4-(propan-2-ylamino)butyl] thiocyanate;[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]-1-[3-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]propan-2-yl] thiocyanate;[1-[2-[2-[3-(4-methylpent-2-ynylamino)-3-oxopropoxy]ethoxy]ethoxy]-4-(propan-2-ylamino)butyl] thiocyanate is CC(C)/C=C/CNC(=O)CCOCCOCCOC(C)(CCOCCOCCNC(C)C)SC#N.CC(C)/C=C/CNC(=O)COCCOC(COc1cccc(NC(=O)CCOCCOCCNC(C)C)c1)SC#N.CC(C)C#CCNC(=O)CCOCCOCCOC(CCCNC(C)C)SC#N.CC(C)C#CCNC(=O)COCCOC(C)(COc1cccc(C(=O)NCCOCCOCCOCCCNC(C)C)c1)SC#N.CC(C)C#CCOC(CCCNC(C)C)SC#N.CC(C)C#CCOCCNC(=O)CCCOCCOCCOC(COc1cccc(C(=O)NCCNC(C)C)c1)SC#N.
What is the InChIKey of [1-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]-2-[3-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]phenoxy]ethyl] thiocyanate;[2-[2-[2-[3-[[(E)-4-methylpent-2-enyl]amino]-3-oxopropoxy]ethoxy]ethoxy]-4-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-yl] thiocyanate;[1-[2-[2-[4-[2-(4-methylpent-2-ynoxy)ethylamino]-4-oxobutoxy]ethoxy]ethoxy]-2-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]ethyl] thiocyanate;[1-(4-methylpent-2-ynoxy)-4-(propan-2-ylamino)butyl] thiocyanate;[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]-1-[3-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]propan-2-yl] thiocyanate;[1-[2-[2-[3-(4-methylpent-2-ynylamino)-3-oxopropoxy]ethoxy]ethoxy]-4-(propan-2-ylamino)butyl] thiocyanate?
The InChIKey is MPUBWIROWYEVFT-ZRZYEMLTSA-N. The full InChI is InChI=1S/C33H52N4O8S.C31H48N4O7S.C29H46N4O7S.C25H47N3O6S.C21H37N3O4S.C14H24N2OS/c1-27(2)9-7-12-36-31(38)24-43-21-22-45-33(5,46-26-34)25-44-30-11-6-10-29(23-30)32(39)37-14-16-41-18-20-42-19-17-40-15-8-13-35-28(3)4;1-25(2)8-6-15-38-17-14-34-29(36)11-7-16-39-18-19-40-20-21-41-30(43-24-32)23-42-28-10-5-9-27(22-28)31(37)35-13-12-33-26(3)4;1-23(2)7-6-11-32-28(35)20-38-17-18-39-29(41-22-30)21-40-26-9-5-8-25(19-26)33-27(34)10-13-36-15-16-37-14-12-31-24(3)4;1-22(2)7-6-10-28-24(29)8-12-30-15-18-33-19-20-34-25(5,35-21-26)9-13-31-16-17-32-14-11-27-23(3)4;1-18(2)7-5-11-24-20(25)9-12-26-13-14-27-15-16-28-21(29-17-22)8-6-10-23-19(3)4;1-12(2)7-6-10-17-14(18-11-15)8-5-9-16-13(3)4/h6,10-11,23,27-28,35H,8,12-22,24-25H2,1-5H3,(H,36,38)(H,37,39);5,9-10,22,25-26,30,33H,7,11-21,23H2,1-4H3,(H,34,36)(H,35,37);5-9,19,23-24,29,31H,10-18,20-21H2,1-4H3,(H,32,35)(H,33,34);6-7,22-23,27H,8-20H2,1-5H3,(H,28,29);18-19,21,23H,6,8-16H2,1-4H3,(H,24,25);12-14,16H,5,8-10H2,1-4H3/b;;2*7-6+;;.
What are the key properties of [1-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]-2-[3-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]phenoxy]ethyl] thiocyanate;[2-[2-[2-[3-[[(E)-4-methylpent-2-enyl]amino]-3-oxopropoxy]ethoxy]ethoxy]-4-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-yl] thiocyanate;[1-[2-[2-[4-[2-(4-methylpent-2-ynoxy)ethylamino]-4-oxobutoxy]ethoxy]ethoxy]-2-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]ethyl] thiocyanate;[1-(4-methylpent-2-ynoxy)-4-(propan-2-ylamino)butyl] thiocyanate;[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]-1-[3-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]propan-2-yl] thiocyanate;[1-[2-[2-[3-(4-methylpent-2-ynylamino)-3-oxopropoxy]ethoxy]ethoxy]-4-(propan-2-ylamino)butyl] thiocyanate?
[1-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]-2-[3-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]phenoxy]ethyl] thiocyanate;[2-[2-[2-[3-[[(E)-4-methylpent-2-enyl]amino]-3-oxopropoxy]ethoxy]ethoxy]-4-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-yl] thiocyanate;[1-[2-[2-[4-[2-(4-methylpent-2-ynoxy)ethylamino]-4-oxobutoxy]ethoxy]ethoxy]-2-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]ethyl] thiocyanate;[1-(4-methylpent-2-ynoxy)-4-(propan-2-ylamino)butyl] thiocyanate;[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]-1-[3-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]propan-2-yl] thiocyanate;[1-[2-[2-[3-(4-methylpent-2-ynylamino)-3-oxopropoxy]ethoxy]ethoxy]-4-(propan-2-ylamino)butyl] thiocyanate has a molecular weight of 3094.22 g/mol, XLogP of 17.86, 123 rotatable bonds, 14 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]-2-[3-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]phenoxy]ethyl] thiocyanate;[2-[2-[2-[3-[[(E)-4-methylpent-2-enyl]amino]-3-oxopropoxy]ethoxy]ethoxy]-4-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-yl] thiocyanate;[1-[2-[2-[4-[2-(4-methylpent-2-ynoxy)ethylamino]-4-oxobutoxy]ethoxy]ethoxy]-2-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]ethyl] thiocyanate;[1-(4-methylpent-2-ynoxy)-4-(propan-2-ylamino)butyl] thiocyanate;[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]-1-[3-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]propan-2-yl] thiocyanate;[1-[2-[2-[3-(4-methylpent-2-ynylamino)-3-oxopropoxy]ethoxy]ethoxy]-4-(propan-2-ylamino)butyl] thiocyanate is sourced from PubChem (CID 167622366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).