[2-[4-[[[(E)-[4-[[2-[4-[2-[[(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-cyanoprop-2-enoyl]amino]ethyl]phenoxy]-4,6-bis[4-[(E)-[bis[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-4-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[[bis(phosphonomethyl)amino]methyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-6-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[2-[phosphonomethyl(phosphooxymethyl)amino]ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]-methylamino]-[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl]oxyphenyl]ethyl-(phosphonomethyl)amino]methylphosphonic acid

C163H220N26O77P28S5 — CID 59401072

IUPAC[2-[4-[[[(E)-[4-[[2-[4-[2-[[(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-cyanoprop-2-enoyl]amino]ethyl]phenoxy]-4,6-bis[4-[(E)-[bis[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-4-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[[bis(phosphonomethyl)amino]methyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-6-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[2-[phosphonomethyl(phosphooxymethyl)amino]ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]-methylamino]-[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl]oxyphenyl]ethyl-(phosphonomethyl)amino]methylphosphonic acid
SMILESCN(/N=C/c1ccc(OP2(Oc3ccc(/C=N/N(C)P(=S)(Oc4ccc(CCN(CP(=O)(O)O)CP(=O)(O)O)cc4)Oc4ccc(CCN(CP(=O)(O)O)CP(=O)(O)O)cc4)cc3)=NP(Oc3ccc(/C=N/N(C)P(=S)(Oc4ccc(CCN(CP(=O)(O)O)CP(=O)(O)O)cc4)Oc4ccc(CCN(CP(=O)(O)O)CP(=O)(O)O)cc4)cc3)(Oc3ccc(/C=N/N(C)P(=S)(Oc4ccc(CCN(CP(=O)(O)O)CP(=O)(O)O)cc4)Oc4ccc(CN(CP(=O)(O)O)CP(=O)(O)O)cc4)cc3)=NP(Oc3ccc(/C=N/N(C)P(=S)(Oc4ccc(CCN(CP(=O)(O)O)CP(=O)(O)O)cc4)Oc4ccc(CCN(CP(=O)(O)O)CP(=O)(O)O)cc4)cc3)(Oc3ccc(CCNC(=O)/C(C#N)=C/c4cc5c6c(c4)CCCN6CCC5)cc3)=N2)cc1)P(=S)(Oc1ccc(CCN(COP(=O)=O)CP(=O)(O)O)cc1)Oc1ccc(CCN(CP(=O)(O)O)CP(=O)(O)O)cc1
InChIInChI=1S/C163H220N26O77P28S5/c1-174(290(295,257-152-44-12-127(13-45-152)75-87-179(106-250-267(191)192)107-268(193,194)195)258-153-46-14-128(15-47-153)76-88-180(108-269(196,197)198)109-270(199,200)201)166-101-137-32-64-148(65-33-137)253-288(254-149-66-34-138(35-67-149)102-168-176(3)292(297,261-156-52-20-131(21-53-156)79-91-183(114-275(214,215)216)115-276(217,218)219)262-157-54-22-132(23-55-157)80-92-184(116-277(220,221)222)117-278(223,224)225)171-287(251-146-42-10-126(11-43-146)74-84-165-163(190)145(99-164)98-142-96-143-8-6-85-189-86-7-9-144(97-142)162(143)189,252-147-62-30-136(31-63-147)100-167-175(2)291(296,259-154-48-16-129(17-49-154)77-89-181(110-271(202,203)204)111-272(205,206)207)260-155-50-18-130(19-51-155)78-90-182(112-273(208,209)210)113-274(211,212)213)172-289(173-288,256-151-70-38-140(39-71-151)104-170-178(5)294(299,266-161-72-40-141(41-73-161)105-188(124-285(244,245)246)125-286(247,248)249)265-160-60-28-135(29-61-160)83-95-187(122-283(238,239)240)123-284(241,242)243)255-150-68-36-139(37-69-150)103-169-177(4)293(298,263-158-56-24-133(25-57-158)81-93-185(118-279(226,227)228)119-280(229,230)231)264-159-58-26-134(27-59-159)82-94-186(120-281(232,233)234)121-282(235,236)237/h10-73,96-98,100-104H,6-9,74-95,105-125H2,1-5H3,(H,165,190)(H2,193,194,195)(H2,196,197,198)(H2,199,200,201)(H2,202,203,204)(H2,205,206,207)(H2,208,209,210)(H2,211,212,213)(H2,214,215,216)(H2,217,218,219)(H2,220,221,222)(H2,223,224,225)(H2,226,227,228)(H2,229,230,231)(H2,232,233,234)(H2,235,236,237)(H2,238,239,240)(H2,241,242,243)(H2,244,245,246)(H2,247,248,249)/b145-98+,166-101+,167-100+,168-102+,169-103+,170-104+
InChIKeyUZQVEOHDMOAUOP-SHCBYFIUSA-N
MW4803.26 g/mol
LogP24.55
Rot. Bonds122

About [2-[4-[[[(E)-[4-[[2-[4-[2-[[(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-cyanoprop-2-enoyl]amino]ethyl]phenoxy]-4,6-bis[4-[(E)-[bis[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-4-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[[bis(phosphonomethyl)amino]methyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-6-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[2-[phosphonomethyl(phosphooxymethyl)amino]ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]-methylamino]-[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl]oxyphenyl]ethyl-(phosphonomethyl)amino]methylphosphonic acid

[2-[4-[[[(E)-[4-[[2-[4-[2-[[(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-cyanoprop-2-enoyl]amino]ethyl]phenoxy]-4,6-bis[4-[(E)-[bis[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-4-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[[bis(phosphonomethyl)amino]methyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-6-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[2-[phosphonomethyl(phosphooxymethyl)amino]ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]-methylamino]-[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl]oxyphenyl]ethyl-(phosphonomethyl)amino]methylphosphonic acid (PubChem CID 59401072) has the molecular formula C163H220N26O77P28S5 and a molecular weight of 4803.26 g/mol. Its IUPAC name is [2-[4-[[[(E)-[4-[[2-[4-[2-[[(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-cyanoprop-2-enoyl]amino]ethyl]phenoxy]-4,6-bis[4-[(E)-[bis[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-4-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[[bis(phosphonomethyl)amino]methyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-6-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[2-[phosphonomethyl(phosphooxymethyl)amino]ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]-methylamino]-[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl]oxyphenyl]ethyl-(phosphonomethyl)amino]methylphosphonic acid.

Molecular Properties

Compound Name[2-[4-[[[(E)-[4-[[2-[4-[2-[[(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-cyanoprop-2-enoyl]amino]ethyl]phenoxy]-4,6-bis[4-[(E)-[bis[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-4-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[[bis(phosphonomethyl)amino]methyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-6-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[2-[phosphonomethyl(phosphooxymethyl)amino]ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]-methylamino]-[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl]oxyphenyl]ethyl-(phosphonomethyl)amino]methylphosphonic acid
PubChem CID59401072
Molecular FormulaC163H220N26O77P28S5
Molecular Weight4803.26 g/mol
Exact Mass4800.54
IUPAC Name[2-[4-[[[(E)-[4-[[2-[4-[2-[[(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-cyanoprop-2-enoyl]amino]ethyl]phenoxy]-4,6-bis[4-[(E)-[bis[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-4-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[[bis(phosphonomethyl)amino]methyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-6-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[2-[phosphonomethyl(phosphooxymethyl)amino]ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]-methylamino]-[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl]oxyphenyl]ethyl-(phosphonomethyl)amino]methylphosphonic acid
SMILESCN(/N=C/c1ccc(OP2(Oc3ccc(/C=N/N(C)P(=S)(Oc4ccc(CCN(CP(=O)(O)O)CP(=O)(O)O)cc4)Oc4ccc(CCN(CP(=O)(O)O)CP(=O)(O)O)cc4)cc3)=NP(Oc3ccc(/C=N/N(C)P(=S)(Oc4ccc(CCN(CP(=O)(O)O)CP(=O)(O)O)cc4)Oc4ccc(CCN(CP(=O)(O)O)CP(=O)(O)O)cc4)cc3)(Oc3ccc(/C=N/N(C)P(=S)(Oc4ccc(CCN(CP(=O)(O)O)CP(=O)(O)O)cc4)Oc4ccc(CN(CP(=O)(O)O)CP(=O)(O)O)cc4)cc3)=NP(Oc3ccc(/C=N/N(C)P(=S)(Oc4ccc(CCN(CP(=O)(O)O)CP(=O)(O)O)cc4)Oc4ccc(CCN(CP(=O)(O)O)CP(=O)(O)O)cc4)cc3)(Oc3ccc(CCNC(=O)/C(C#N)=C/c4cc5c6c(c4)CCCN6CCC5)cc3)=N2)cc1)P(=S)(Oc1ccc(CCN(COP(=O)=O)CP(=O)(O)O)cc1)Oc1ccc(CCN(CP(=O)(O)O)CP(=O)(O)O)cc1
InChIInChI=1S/C163H220N26O77P28S5/c1-174(290(295,257-152-44-12-127(13-45-152)75-87-179(106-250-267(191)192)107-268(193,194)195)258-153-46-14-128(15-47-153)76-88-180(108-269(196,197)198)109-270(199,200)201)166-101-137-32-64-148(65-33-137)253-288(254-149-66-34-138(35-67-149)102-168-176(3)292(297,261-156-52-20-131(21-53-156)79-91-183(114-275(214,215)216)115-276(217,218)219)262-157-54-22-132(23-55-157)80-92-184(116-277(220,221)222)117-278(223,224)225)171-287(251-146-42-10-126(11-43-146)74-84-165-163(190)145(99-164)98-142-96-143-8-6-85-189-86-7-9-144(97-142)162(143)189,252-147-62-30-136(31-63-147)100-167-175(2)291(296,259-154-48-16-129(17-49-154)77-89-181(110-271(202,203)204)111-272(205,206)207)260-155-50-18-130(19-51-155)78-90-182(112-273(208,209)210)113-274(211,212)213)172-289(173-288,256-151-70-38-140(39-71-151)104-170-178(5)294(299,266-161-72-40-141(41-73-161)105-188(124-285(244,245)246)125-286(247,248)249)265-160-60-28-135(29-61-160)83-95-187(122-283(238,239)240)123-284(241,242)243)255-150-68-36-139(37-69-150)103-169-177(4)293(298,263-158-56-24-133(25-57-158)81-93-185(118-279(226,227)228)119-280(229,230)231)264-159-58-26-134(27-59-159)82-94-186(120-281(232,233)234)121-282(235,236)237/h10-73,96-98,100-104H,6-9,74-95,105-125H2,1-5H3,(H,165,190)(H2,193,194,195)(H2,196,197,198)(H2,199,200,201)(H2,202,203,204)(H2,205,206,207)(H2,208,209,210)(H2,211,212,213)(H2,214,215,216)(H2,217,218,219)(H2,220,221,222)(H2,223,224,225)(H2,226,227,228)(H2,229,230,231)(H2,232,233,234)(H2,235,236,237)(H2,238,239,240)(H2,241,242,243)(H2,244,245,246)(H2,247,248,249)/b145-98+,166-101+,167-100+,168-102+,169-103+,170-104+
InChIKeyUZQVEOHDMOAUOP-SHCBYFIUSA-N
XLogP24.55
TPSA1487.73 Ų
H-Bond Donors39
H-Bond Acceptors64
Rotatable Bonds122
Heavy Atoms299
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004803.26
LogP ≤ 524.55
H-Bond Donors ≤ 539
H-Bond Acceptors ≤ 1064

Analyze [2-[4-[[[(E)-[4-[[2-[4-[2-[[(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-cyanoprop-2-enoyl]amino]ethyl]phenoxy]-4,6-bis[4-[(E)-[bis[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-4-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[[bis(phosphonomethyl)amino]methyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-6-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[2-[phosphonomethyl(phosphooxymethyl)amino]ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]-methylamino]-[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl]oxyphenyl]ethyl-(phosphonomethyl)amino]methylphosphonic acid with MolForge

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Related Compounds

CID 90932816
CID 90932816
[2-[4-[[[(E)-[4-[[4-[4-[(E)-[bis[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-2-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[2-(diethylamino)ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-6-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[2-(dimethylamino)ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-6-[4-[(E)-[[[4-[2-(diethylamino)ethyl]phenoxy]-[4-[2-(dimethylamino)ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-4-[4-[2-(2,5-dioxo-3,4-diphenylpyrrol-1-yl)ethyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]-methylamino]-[4-[2-(diethylamino)ethyl]phenoxy]phosphinothioyl]oxyphenyl]ethyl-ethylamino]methoxy-hydroxy-oxophosphanium
CID 172983502
(2Z)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-6-(4-hydroxyphenyl)-3-oxohexanenitrile;methane
CID 157227897
2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl dihydrogen phosphate
CID 147371129
(Z)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]prop-2-enamide
CID 118384244
(Z)-2-cyano-3-(3,4-dichlorophenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183864
(Z)-2-cyano-3-[2-hydroxyethyl(methyl)amino]-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838956
(Z)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183882
3-(4-tert-butylphenyl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 4072378
(Z)-3-(3-bromo-4-methoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 19183866
(E)-2-cyano-3-(4-methylpiperazin-4-ium-1-yl)-N-(2-phenylethyl)prop-2-enamide
CID 7711309
methyl 4-[2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]benzoate
CID 2892674

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[[(E)-[4-[[2-[4-[2-[[(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-cyanoprop-2-enoyl]amino]ethyl]phenoxy]-4,6-bis[4-[(E)-[bis[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-4-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[[bis(phosphonomethyl)amino]methyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-6-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[2-[phosphonomethyl(phosphooxymethyl)amino]ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]-methylamino]-[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl]oxyphenyl]ethyl-(phosphonomethyl)amino]methylphosphonic acid?
The IUPAC name of [2-[4-[[[(E)-[4-[[2-[4-[2-[[(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-cyanoprop-2-enoyl]amino]ethyl]phenoxy]-4,6-bis[4-[(E)-[bis[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-4-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[[bis(phosphonomethyl)amino]methyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-6-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[2-[phosphonomethyl(phosphooxymethyl)amino]ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]-methylamino]-[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl]oxyphenyl]ethyl-(phosphonomethyl)amino]methylphosphonic acid (CID 59401072) is [2-[4-[[[(E)-[4-[[2-[4-[2-[[(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-cyanoprop-2-enoyl]amino]ethyl]phenoxy]-4,6-bis[4-[(E)-[bis[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-4-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[[bis(phosphonomethyl)amino]methyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-6-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[2-[phosphonomethyl(phosphooxymethyl)amino]ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]-methylamino]-[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl]oxyphenyl]ethyl-(phosphonomethyl)amino]methylphosphonic acid.
What is the SMILES notation for [2-[4-[[[(E)-[4-[[2-[4-[2-[[(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-cyanoprop-2-enoyl]amino]ethyl]phenoxy]-4,6-bis[4-[(E)-[bis[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-4-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[[bis(phosphonomethyl)amino]methyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-6-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[2-[phosphonomethyl(phosphooxymethyl)amino]ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]-methylamino]-[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl]oxyphenyl]ethyl-(phosphonomethyl)amino]methylphosphonic acid?
The canonical SMILES for [2-[4-[[[(E)-[4-[[2-[4-[2-[[(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-cyanoprop-2-enoyl]amino]ethyl]phenoxy]-4,6-bis[4-[(E)-[bis[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-4-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[[bis(phosphonomethyl)amino]methyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-6-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[2-[phosphonomethyl(phosphooxymethyl)amino]ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]-methylamino]-[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl]oxyphenyl]ethyl-(phosphonomethyl)amino]methylphosphonic acid is CN(/N=C/c1ccc(OP2(Oc3ccc(/C=N/N(C)P(=S)(Oc4ccc(CCN(CP(=O)(O)O)CP(=O)(O)O)cc4)Oc4ccc(CCN(CP(=O)(O)O)CP(=O)(O)O)cc4)cc3)=NP(Oc3ccc(/C=N/N(C)P(=S)(Oc4ccc(CCN(CP(=O)(O)O)CP(=O)(O)O)cc4)Oc4ccc(CCN(CP(=O)(O)O)CP(=O)(O)O)cc4)cc3)(Oc3ccc(/C=N/N(C)P(=S)(Oc4ccc(CCN(CP(=O)(O)O)CP(=O)(O)O)cc4)Oc4ccc(CN(CP(=O)(O)O)CP(=O)(O)O)cc4)cc3)=NP(Oc3ccc(/C=N/N(C)P(=S)(Oc4ccc(CCN(CP(=O)(O)O)CP(=O)(O)O)cc4)Oc4ccc(CCN(CP(=O)(O)O)CP(=O)(O)O)cc4)cc3)(Oc3ccc(CCNC(=O)/C(C#N)=C/c4cc5c6c(c4)CCCN6CCC5)cc3)=N2)cc1)P(=S)(Oc1ccc(CCN(COP(=O)=O)CP(=O)(O)O)cc1)Oc1ccc(CCN(CP(=O)(O)O)CP(=O)(O)O)cc1.
What is the InChIKey of [2-[4-[[[(E)-[4-[[2-[4-[2-[[(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-cyanoprop-2-enoyl]amino]ethyl]phenoxy]-4,6-bis[4-[(E)-[bis[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-4-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[[bis(phosphonomethyl)amino]methyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-6-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[2-[phosphonomethyl(phosphooxymethyl)amino]ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]-methylamino]-[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl]oxyphenyl]ethyl-(phosphonomethyl)amino]methylphosphonic acid?
The InChIKey is UZQVEOHDMOAUOP-SHCBYFIUSA-N. The full InChI is InChI=1S/C163H220N26O77P28S5/c1-174(290(295,257-152-44-12-127(13-45-152)75-87-179(106-250-267(191)192)107-268(193,194)195)258-153-46-14-128(15-47-153)76-88-180(108-269(196,197)198)109-270(199,200)201)166-101-137-32-64-148(65-33-137)253-288(254-149-66-34-138(35-67-149)102-168-176(3)292(297,261-156-52-20-131(21-53-156)79-91-183(114-275(214,215)216)115-276(217,218)219)262-157-54-22-132(23-55-157)80-92-184(116-277(220,221)222)117-278(223,224)225)171-287(251-146-42-10-126(11-43-146)74-84-165-163(190)145(99-164)98-142-96-143-8-6-85-189-86-7-9-144(97-142)162(143)189,252-147-62-30-136(31-63-147)100-167-175(2)291(296,259-154-48-16-129(17-49-154)77-89-181(110-271(202,203)204)111-272(205,206)207)260-155-50-18-130(19-51-155)78-90-182(112-273(208,209)210)113-274(211,212)213)172-289(173-288,256-151-70-38-140(39-71-151)104-170-178(5)294(299,266-161-72-40-141(41-73-161)105-188(124-285(244,245)246)125-286(247,248)249)265-160-60-28-135(29-61-160)83-95-187(122-283(238,239)240)123-284(241,242)243)255-150-68-36-139(37-69-150)103-169-177(4)293(298,263-158-56-24-133(25-57-158)81-93-185(118-279(226,227)228)119-280(229,230)231)264-159-58-26-134(27-59-159)82-94-186(120-281(232,233)234)121-282(235,236)237/h10-73,96-98,100-104H,6-9,74-95,105-125H2,1-5H3,(H,165,190)(H2,193,194,195)(H2,196,197,198)(H2,199,200,201)(H2,202,203,204)(H2,205,206,207)(H2,208,209,210)(H2,211,212,213)(H2,214,215,216)(H2,217,218,219)(H2,220,221,222)(H2,223,224,225)(H2,226,227,228)(H2,229,230,231)(H2,232,233,234)(H2,235,236,237)(H2,238,239,240)(H2,241,242,243)(H2,244,245,246)(H2,247,248,249)/b145-98+,166-101+,167-100+,168-102+,169-103+,170-104+.
What are the key properties of [2-[4-[[[(E)-[4-[[2-[4-[2-[[(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-cyanoprop-2-enoyl]amino]ethyl]phenoxy]-4,6-bis[4-[(E)-[bis[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-4-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[[bis(phosphonomethyl)amino]methyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-6-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[2-[phosphonomethyl(phosphooxymethyl)amino]ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]-methylamino]-[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl]oxyphenyl]ethyl-(phosphonomethyl)amino]methylphosphonic acid?
[2-[4-[[[(E)-[4-[[2-[4-[2-[[(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-cyanoprop-2-enoyl]amino]ethyl]phenoxy]-4,6-bis[4-[(E)-[bis[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-4-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[[bis(phosphonomethyl)amino]methyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-6-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[2-[phosphonomethyl(phosphooxymethyl)amino]ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]-methylamino]-[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl]oxyphenyl]ethyl-(phosphonomethyl)amino]methylphosphonic acid has a molecular weight of 4803.26 g/mol, XLogP of 24.55, 122 rotatable bonds, 39 hydrogen bond donors, and 64 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[[(E)-[4-[[2-[4-[2-[[(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-cyanoprop-2-enoyl]amino]ethyl]phenoxy]-4,6-bis[4-[(E)-[bis[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-4-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[[bis(phosphonomethyl)amino]methyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-6-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[2-[phosphonomethyl(phosphooxymethyl)amino]ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]-methylamino]-[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl]oxyphenyl]ethyl-(phosphonomethyl)amino]methylphosphonic acid is sourced from PubChem (CID 59401072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).