ethyl 4-[4-[[6-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoyl-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propylamino]-3-oxopropyl]amino]methyl]triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate

C194H260N6O111 — CID 155769577

IUPACethyl 4-[4-[[6-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoyl-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propylamino]-3-oxopropyl]amino]methyl]triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate
SMILESCCOC(=O)C(C)(C)CC(c1ccccc1)n1cc(CN(CCC(=O)NCCCOC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)O)C(=O)CCCCCN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3C2)nn1
InChIInChI=1S/C194H260N6O111/c1-56-259-193(258)194(54,55)75-134(130-64-59-57-60-65-130)200-77-133(196-197-200)76-198(136(203)66-61-58-62-71-199-139(204)137-131-67-68-132(74-131)138(137)140(199)205)72-69-135(202)195-70-63-73-260-142(207)79(3)262-144(209)81(5)264-146(211)83(7)266-148(213)85(9)268-150(215)87(11)270-152(217)89(13)272-154(219)91(15)274-156(221)93(17)276-158(223)95(19)278-160(225)97(21)280-162(227)99(23)282-164(229)101(25)284-166(231)103(27)286-168(233)105(29)288-170(235)107(31)290-172(237)109(33)292-174(239)111(35)294-176(241)113(37)296-178(243)115(39)298-180(245)117(41)300-182(247)119(43)302-184(249)121(45)304-186(251)123(47)306-188(253)125(49)308-190(255)127(51)310-192(257)129(53)311-191(256)128(52)309-189(254)126(50)307-187(252)124(48)305-185(250)122(46)303-183(248)120(44)301-181(246)118(42)299-179(244)116(40)297-177(242)114(38)295-175(240)112(36)293-173(238)110(34)291-171(236)108(32)289-169(234)106(30)287-167(232)104(28)285-165(230)102(26)283-163(228)100(24)281-161(226)98(22)279-159(224)96(20)277-157(222)94(18)275-155(220)92(16)273-153(218)90(14)271-151(216)88(12)269-149(214)86(10)267-147(212)84(8)265-145(210)82(6)263-143(208)80(4)261-141(206)78(2)201/h57,59-60,64-65,67-68,77-129,131-132,134,137-138,201H,56,58,61-63,66,69-76H2,1-55H3,(H,195,202)/t78?,79?,80?,81?,82?,83?,84?,85?,86?,87?,88?,89?,90?,91?,92?,93?,94?,95?,96?,97?,98?,99?,100?,101?,102?,103?,104?,105?,106?,107?,108?,109?,110?,111?,112?,113?,114?,115?,116?,117?,118?,119?,120?,121?,122?,123?,124?,125?,126?,127?,128?,129?,131-,132+,134?,137+,138-
InChIKeyWWZSYHCUJUCHMO-ZJKYVFONSA-N
MW4452.14 g/mol
LogP-0.12
Rot. Bonds124

About ethyl 4-[4-[[6-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoyl-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propylamino]-3-oxopropyl]amino]methyl]triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate

ethyl 4-[4-[[6-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoyl-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propylamino]-3-oxopropyl]amino]methyl]triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate (PubChem CID 155769577) has the molecular formula C194H260N6O111 and a molecular weight of 4452.14 g/mol. Its IUPAC name is ethyl 4-[4-[[6-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoyl-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propylamino]-3-oxopropyl]amino]methyl]triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 4-[4-[[6-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoyl-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propylamino]-3-oxopropyl]amino]methyl]triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate
PubChem CID155769577
Molecular FormulaC194H260N6O111
Molecular Weight4452.14 g/mol
Exact Mass4449.49
IUPAC Nameethyl 4-[4-[[6-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoyl-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propylamino]-3-oxopropyl]amino]methyl]triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate
SMILESCCOC(=O)C(C)(C)CC(c1ccccc1)n1cc(CN(CCC(=O)NCCCOC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)O)C(=O)CCCCCN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3C2)nn1
InChIInChI=1S/C194H260N6O111/c1-56-259-193(258)194(54,55)75-134(130-64-59-57-60-65-130)200-77-133(196-197-200)76-198(136(203)66-61-58-62-71-199-139(204)137-131-67-68-132(74-131)138(137)140(199)205)72-69-135(202)195-70-63-73-260-142(207)79(3)262-144(209)81(5)264-146(211)83(7)266-148(213)85(9)268-150(215)87(11)270-152(217)89(13)272-154(219)91(15)274-156(221)93(17)276-158(223)95(19)278-160(225)97(21)280-162(227)99(23)282-164(229)101(25)284-166(231)103(27)286-168(233)105(29)288-170(235)107(31)290-172(237)109(33)292-174(239)111(35)294-176(241)113(37)296-178(243)115(39)298-180(245)117(41)300-182(247)119(43)302-184(249)121(45)304-186(251)123(47)306-188(253)125(49)308-190(255)127(51)310-192(257)129(53)311-191(256)128(52)309-189(254)126(50)307-187(252)124(48)305-185(250)122(46)303-183(248)120(44)301-181(246)118(42)299-179(244)116(40)297-177(242)114(38)295-175(240)112(36)293-173(238)110(34)291-171(236)108(32)289-169(234)106(30)287-167(232)104(28)285-165(230)102(26)283-163(228)100(24)281-161(226)98(22)279-159(224)96(20)277-157(222)94(18)275-155(220)92(16)273-153(218)90(14)271-151(216)88(12)269-149(214)86(10)267-147(212)84(8)265-145(210)82(6)263-143(208)80(4)261-141(206)78(2)201/h57,59-60,64-65,67-68,77-129,131-132,134,137-138,201H,56,58,61-63,66,69-76H2,1-55H3,(H,195,202)/t78?,79?,80?,81?,82?,83?,84?,85?,86?,87?,88?,89?,90?,91?,92?,93?,94?,95?,96?,97?,98?,99?,100?,101?,102?,103?,104?,105?,106?,107?,108?,109?,110?,111?,112?,113?,114?,115?,116?,117?,118?,119?,120?,121?,122?,123?,124?,125?,126?,127?,128?,129?,131-,132+,134?,137+,138-
InChIKeyWWZSYHCUJUCHMO-ZJKYVFONSA-N
XLogP-0.12
TPSA1531.63 Ų
H-Bond Donors2
H-Bond Acceptors114
Rotatable Bonds124
Heavy Atoms311
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5004452.14
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 10114

Analyze ethyl 4-[4-[[6-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoyl-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propylamino]-3-oxopropyl]amino]methyl]triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[6-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoyl-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propylamino]-3-oxopropyl]amino]methyl]triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate?
The IUPAC name of ethyl 4-[4-[[6-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoyl-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propylamino]-3-oxopropyl]amino]methyl]triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate (CID 155769577) is ethyl 4-[4-[[6-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoyl-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propylamino]-3-oxopropyl]amino]methyl]triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate.
What is the SMILES notation for ethyl 4-[4-[[6-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoyl-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propylamino]-3-oxopropyl]amino]methyl]triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate?
The canonical SMILES for ethyl 4-[4-[[6-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoyl-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propylamino]-3-oxopropyl]amino]methyl]triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate is CCOC(=O)C(C)(C)CC(c1ccccc1)n1cc(CN(CCC(=O)NCCCOC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)O)C(=O)CCCCCN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3C2)nn1.
What is the InChIKey of ethyl 4-[4-[[6-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoyl-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propylamino]-3-oxopropyl]amino]methyl]triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate?
The InChIKey is WWZSYHCUJUCHMO-ZJKYVFONSA-N. The full InChI is InChI=1S/C194H260N6O111/c1-56-259-193(258)194(54,55)75-134(130-64-59-57-60-65-130)200-77-133(196-197-200)76-198(136(203)66-61-58-62-71-199-139(204)137-131-67-68-132(74-131)138(137)140(199)205)72-69-135(202)195-70-63-73-260-142(207)79(3)262-144(209)81(5)264-146(211)83(7)266-148(213)85(9)268-150(215)87(11)270-152(217)89(13)272-154(219)91(15)274-156(221)93(17)276-158(223)95(19)278-160(225)97(21)280-162(227)99(23)282-164(229)101(25)284-166(231)103(27)286-168(233)105(29)288-170(235)107(31)290-172(237)109(33)292-174(239)111(35)294-176(241)113(37)296-178(243)115(39)298-180(245)117(41)300-182(247)119(43)302-184(249)121(45)304-186(251)123(47)306-188(253)125(49)308-190(255)127(51)310-192(257)129(53)311-191(256)128(52)309-189(254)126(50)307-187(252)124(48)305-185(250)122(46)303-183(248)120(44)301-181(246)118(42)299-179(244)116(40)297-177(242)114(38)295-175(240)112(36)293-173(238)110(34)291-171(236)108(32)289-169(234)106(30)287-167(232)104(28)285-165(230)102(26)283-163(228)100(24)281-161(226)98(22)279-159(224)96(20)277-157(222)94(18)275-155(220)92(16)273-153(218)90(14)271-151(216)88(12)269-149(214)86(10)267-147(212)84(8)265-145(210)82(6)263-143(208)80(4)261-141(206)78(2)201/h57,59-60,64-65,67-68,77-129,131-132,134,137-138,201H,56,58,61-63,66,69-76H2,1-55H3,(H,195,202)/t78?,79?,80?,81?,82?,83?,84?,85?,86?,87?,88?,89?,90?,91?,92?,93?,94?,95?,96?,97?,98?,99?,100?,101?,102?,103?,104?,105?,106?,107?,108?,109?,110?,111?,112?,113?,114?,115?,116?,117?,118?,119?,120?,121?,122?,123?,124?,125?,126?,127?,128?,129?,131-,132+,134?,137+,138-.
What are the key properties of ethyl 4-[4-[[6-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoyl-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propylamino]-3-oxopropyl]amino]methyl]triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate?
ethyl 4-[4-[[6-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoyl-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propylamino]-3-oxopropyl]amino]methyl]triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate has a molecular weight of 4452.14 g/mol, XLogP of -0.12, 124 rotatable bonds, 2 hydrogen bond donors, and 114 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[6-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoyl-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propylamino]-3-oxopropyl]amino]methyl]triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate is sourced from PubChem (CID 155769577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).