2-[[3-[4-[[4-[[2-[[2-[[1,7-bis[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-4-[3-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-2-oxoethyl]-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoyl]amino]acetyl]amino]-7-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-4-[3-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-3-oxopropyl]-7-oxoheptanoyl]amino]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid

C189H251N31O71 — CID 46845165

IUPAC2-[[3-[4-[[4-[[2-[[2-[[1,7-bis[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-4-[3-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-2-oxoethyl]-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoyl]amino]acetyl]amino]-7-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-4-[3-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-3-oxopropyl]-7-oxoheptanoyl]amino]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
SMILESCCCCCCOC(C)c1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)N(CC(=O)NC(CCC(=O)Nc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1)(CCC(=O)Nc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1)CCC(=O)Nc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1)CC(=O)NC(CCC(=O)Nc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1)(CCC(=O)Nc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1)CCC(=O)Nc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1)[C@@H]3C
InChIInChI=1S/C189H251N31O71/c1-8-10-11-12-63-291-116(7)184-114(5)140-71-139-113(4)136(186(198-139)137-70-144(221)185-115(6)141(199-187(137)185)72-142-135(9-2)112(3)138(196-142)73-143(184)197-140)37-38-153(230)220(80-151(228)200-188(45-39-145(222)190-123-25-13-117(14-26-123)64-129(214(100-172(267)268)101-173(269)270)74-202(82-154(231)232)51-57-208(88-160(243)244)89-161(245)246,46-40-146(223)191-124-27-15-118(16-28-124)65-130(215(102-174(271)272)103-175(273)274)75-203(83-155(233)234)52-58-209(90-162(247)248)91-163(249)250)47-41-147(224)192-125-29-17-119(18-30-125)66-131(216(104-176(275)276)105-177(277)278)76-204(84-156(235)236)53-59-210(92-164(251)252)93-165(253)254)81-152(229)201-189(48-42-148(225)193-126-31-19-120(20-32-126)67-132(217(106-178(279)280)107-179(281)282)77-205(85-157(237)238)54-60-211(94-166(255)256)95-167(257)258,49-43-149(226)194-127-33-21-121(22-34-127)68-133(218(108-180(283)284)109-181(285)286)78-206(86-158(239)240)55-61-212(96-168(259)260)97-169(261)262)50-44-150(227)195-128-35-23-122(24-36-128)69-134(219(110-182(287)288)111-183(289)290)79-207(87-159(241)242)56-62-213(98-170(263)264)99-171(265)266/h13-36,71-73,113,116,129-134,136,197,199H,8-12,37-70,74-111H2,1-7H3,(H,190,222)(H,191,223)(H,192,224)(H,193,225)(H,194,226)(H,195,227)(H,200,228)(H,201,229)(H,231,232)(H,233,234)(H,235,236)(H,237,238)(H,239,240)(H,241,242)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H,267,268)(H,269,270)(H,271,272)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H,287,288)(H,289,290)/b138-73-,139-71-,140-71-,141-72-,142-72-,143-73-,186-137-/t113-,116?,129?,130?,131?,132?,133?,134?,136-,188?,189?/m0/s1
InChIKeyLMIKZTDBTVYMAA-XEWKGDDXSA-N
MW4093.23 g/mol
LogP1.83
Rot. Bonds149

About 2-[[3-[4-[[4-[[2-[[2-[[1,7-bis[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-4-[3-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-2-oxoethyl]-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoyl]amino]acetyl]amino]-7-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-4-[3-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-3-oxopropyl]-7-oxoheptanoyl]amino]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid

2-[[3-[4-[[4-[[2-[[2-[[1,7-bis[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-4-[3-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-2-oxoethyl]-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoyl]amino]acetyl]amino]-7-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-4-[3-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-3-oxopropyl]-7-oxoheptanoyl]amino]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid (PubChem CID 46845165) has the molecular formula C189H251N31O71 and a molecular weight of 4093.23 g/mol. Its IUPAC name is 2-[[3-[4-[[4-[[2-[[2-[[1,7-bis[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-4-[3-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-2-oxoethyl]-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoyl]amino]acetyl]amino]-7-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-4-[3-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-3-oxopropyl]-7-oxoheptanoyl]amino]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[4-[[4-[[2-[[2-[[1,7-bis[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-4-[3-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-2-oxoethyl]-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoyl]amino]acetyl]amino]-7-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-4-[3-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-3-oxopropyl]-7-oxoheptanoyl]amino]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
PubChem CID46845165
Molecular FormulaC189H251N31O71
Molecular Weight4093.23 g/mol
Exact Mass4090.70
IUPAC Name2-[[3-[4-[[4-[[2-[[2-[[1,7-bis[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-4-[3-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-2-oxoethyl]-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoyl]amino]acetyl]amino]-7-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-4-[3-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-3-oxopropyl]-7-oxoheptanoyl]amino]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
SMILESCCCCCCOC(C)c1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)N(CC(=O)NC(CCC(=O)Nc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1)(CCC(=O)Nc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1)CCC(=O)Nc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1)CC(=O)NC(CCC(=O)Nc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1)(CCC(=O)Nc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1)CCC(=O)Nc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1)[C@@H]3C
InChIInChI=1S/C189H251N31O71/c1-8-10-11-12-63-291-116(7)184-114(5)140-71-139-113(4)136(186(198-139)137-70-144(221)185-115(6)141(199-187(137)185)72-142-135(9-2)112(3)138(196-142)73-143(184)197-140)37-38-153(230)220(80-151(228)200-188(45-39-145(222)190-123-25-13-117(14-26-123)64-129(214(100-172(267)268)101-173(269)270)74-202(82-154(231)232)51-57-208(88-160(243)244)89-161(245)246,46-40-146(223)191-124-27-15-118(16-28-124)65-130(215(102-174(271)272)103-175(273)274)75-203(83-155(233)234)52-58-209(90-162(247)248)91-163(249)250)47-41-147(224)192-125-29-17-119(18-30-125)66-131(216(104-176(275)276)105-177(277)278)76-204(84-156(235)236)53-59-210(92-164(251)252)93-165(253)254)81-152(229)201-189(48-42-148(225)193-126-31-19-120(20-32-126)67-132(217(106-178(279)280)107-179(281)282)77-205(85-157(237)238)54-60-211(94-166(255)256)95-167(257)258,49-43-149(226)194-127-33-21-121(22-34-127)68-133(218(108-180(283)284)109-181(285)286)78-206(86-158(239)240)55-61-212(96-168(259)260)97-169(261)262)50-44-150(227)195-128-35-23-122(24-36-128)69-134(219(110-182(287)288)111-183(289)290)79-207(87-159(241)242)56-62-213(98-170(263)264)99-171(265)266/h13-36,71-73,113,116,129-134,136,197,199H,8-12,37-70,74-111H2,1-7H3,(H,190,222)(H,191,223)(H,192,224)(H,193,225)(H,194,226)(H,195,227)(H,200,228)(H,201,229)(H,231,232)(H,233,234)(H,235,236)(H,237,238)(H,239,240)(H,241,242)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H,267,268)(H,269,270)(H,271,272)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H,287,288)(H,289,290)/b138-73-,139-71-,140-71-,141-72-,142-72-,143-73-,186-137-/t113-,116?,129?,130?,131?,132?,133?,134?,136-,188?,189?/m0/s1
InChIKeyLMIKZTDBTVYMAA-XEWKGDDXSA-N
XLogP1.83
TPSA1514.09 Ų
H-Bond Donors40
H-Bond Acceptors61
Rotatable Bonds149
Heavy Atoms291
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004093.23
LogP ≤ 51.83
H-Bond Donors ≤ 540
H-Bond Acceptors ≤ 1061

Analyze 2-[[3-[4-[[4-[[2-[[2-[[1,7-bis[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-4-[3-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-2-oxoethyl]-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoyl]amino]acetyl]amino]-7-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-4-[3-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-3-oxopropyl]-7-oxoheptanoyl]amino]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid with MolForge

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Related Compounds

2-[[2-[bis(carboxymethyl)amino]-3-[4-[[4-[3-[4-[2-[bis(carboxymethyl)amino]-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl]anilino]-3-oxopropyl]-7-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-4-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoylamino]-7-oxoheptanoyl]amino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;ditert-butyl 4-amino-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate;gadolinium
CID 161145217
2-[[2-[bis(carboxymethyl)amino]-3-[4-[[2-[[2-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-2-oxoethyl]-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl]propanoyl]amino]acetyl]amino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
CID 123696917
2-[[2-[bis(carboxymethyl)amino]-3-[4-[3-[(23S)-17-(1-butoxyethyl)-4-butyl-12-ethyl-3,5,13,18,22,22,23,27-octamethyl-4,24,25,26-tetraza-8-azoniahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2,5,7,9(27),10,12,14,16,18,20-undecaen-23-yl]propanoylamino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
CID 123213348
(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[2-[2-[2-[2-[2-[2-[3-[(22S)-11,16-diethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 25174539
tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[[2-[[2-[4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]anilino]-2-oxoethyl]-[3-[11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl]propanoyl]amino]acetyl]amino]phenyl]propyl]-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate
CID 91391746
disodium;4-[2-[2-[3-[2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[4-[3-[12-ethyl-17-(1-hexoxyethyl)-8,13,18,22-tetramethyl-6-oxo-2,27-diaza-25,26-diazonianonacyclo[12.11.1.11,16.02,9.03,7.04,24.011,26.021,25.019,27]heptacosa-3(7),4(24),8,10,12,14(26),15,17,19,21(25)-decaen-23-yl]propanoylamino]phenyl]sulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;4-[2-[2-[3-[2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[4-[3-[11-ethyl-16-(1-hexoxyethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoylamino]phenyl]sulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;methane;phosphanylphosphane
CID 157128624
3-[3,7,12,17-tetramethyl-18-(3-oxo-3-sulfanylpropyl)-8,13-bis(1-pentoxyethyl)-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 101498013
tert-butyl 2-[[2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]-[3-[(22S,23S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-17-(1-butoxyethyl)-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoyl]amino]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
CID 135979681
methyl 3-[(22S,23S)-17-(1-decoxyethyl)-4-decyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate
CID 135424109
3-[13-ethyl-8-(1-heptoxyethyl)-18-(3-hydroxypropylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid
CID 152763755
methyl 3-[(22S,23S)-12-ethyl-17-(1-hexoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4-propyl-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate
CID 135451880
3-[13-[1-[2-[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxyethoxy]ethyl]-18-(2-carboxyethyl)-8-ethenyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;manganese(2+)
CID 10191809

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-[[4-[[2-[[2-[[1,7-bis[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-4-[3-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-2-oxoethyl]-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoyl]amino]acetyl]amino]-7-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-4-[3-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-3-oxopropyl]-7-oxoheptanoyl]amino]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[[3-[4-[[4-[[2-[[2-[[1,7-bis[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-4-[3-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-2-oxoethyl]-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoyl]amino]acetyl]amino]-7-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-4-[3-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-3-oxopropyl]-7-oxoheptanoyl]amino]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid (CID 46845165) is 2-[[3-[4-[[4-[[2-[[2-[[1,7-bis[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-4-[3-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-2-oxoethyl]-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoyl]amino]acetyl]amino]-7-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-4-[3-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-3-oxopropyl]-7-oxoheptanoyl]amino]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-[4-[[4-[[2-[[2-[[1,7-bis[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-4-[3-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-2-oxoethyl]-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoyl]amino]acetyl]amino]-7-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-4-[3-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-3-oxopropyl]-7-oxoheptanoyl]amino]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[[3-[4-[[4-[[2-[[2-[[1,7-bis[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-4-[3-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-2-oxoethyl]-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoyl]amino]acetyl]amino]-7-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-4-[3-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-3-oxopropyl]-7-oxoheptanoyl]amino]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid is CCCCCCOC(C)c1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)N(CC(=O)NC(CCC(=O)Nc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1)(CCC(=O)Nc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1)CCC(=O)Nc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1)CC(=O)NC(CCC(=O)Nc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1)(CCC(=O)Nc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1)CCC(=O)Nc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1)[C@@H]3C.
What is the InChIKey of 2-[[3-[4-[[4-[[2-[[2-[[1,7-bis[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-4-[3-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-2-oxoethyl]-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoyl]amino]acetyl]amino]-7-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-4-[3-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-3-oxopropyl]-7-oxoheptanoyl]amino]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?
The InChIKey is LMIKZTDBTVYMAA-XEWKGDDXSA-N. The full InChI is InChI=1S/C189H251N31O71/c1-8-10-11-12-63-291-116(7)184-114(5)140-71-139-113(4)136(186(198-139)137-70-144(221)185-115(6)141(199-187(137)185)72-142-135(9-2)112(3)138(196-142)73-143(184)197-140)37-38-153(230)220(80-151(228)200-188(45-39-145(222)190-123-25-13-117(14-26-123)64-129(214(100-172(267)268)101-173(269)270)74-202(82-154(231)232)51-57-208(88-160(243)244)89-161(245)246,46-40-146(223)191-124-27-15-118(16-28-124)65-130(215(102-174(271)272)103-175(273)274)75-203(83-155(233)234)52-58-209(90-162(247)248)91-163(249)250)47-41-147(224)192-125-29-17-119(18-30-125)66-131(216(104-176(275)276)105-177(277)278)76-204(84-156(235)236)53-59-210(92-164(251)252)93-165(253)254)81-152(229)201-189(48-42-148(225)193-126-31-19-120(20-32-126)67-132(217(106-178(279)280)107-179(281)282)77-205(85-157(237)238)54-60-211(94-166(255)256)95-167(257)258,49-43-149(226)194-127-33-21-121(22-34-127)68-133(218(108-180(283)284)109-181(285)286)78-206(86-158(239)240)55-61-212(96-168(259)260)97-169(261)262)50-44-150(227)195-128-35-23-122(24-36-128)69-134(219(110-182(287)288)111-183(289)290)79-207(87-159(241)242)56-62-213(98-170(263)264)99-171(265)266/h13-36,71-73,113,116,129-134,136,197,199H,8-12,37-70,74-111H2,1-7H3,(H,190,222)(H,191,223)(H,192,224)(H,193,225)(H,194,226)(H,195,227)(H,200,228)(H,201,229)(H,231,232)(H,233,234)(H,235,236)(H,237,238)(H,239,240)(H,241,242)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H,267,268)(H,269,270)(H,271,272)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H,287,288)(H,289,290)/b138-73-,139-71-,140-71-,141-72-,142-72-,143-73-,186-137-/t113-,116?,129?,130?,131?,132?,133?,134?,136-,188?,189?/m0/s1.
What are the key properties of 2-[[3-[4-[[4-[[2-[[2-[[1,7-bis[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-4-[3-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-2-oxoethyl]-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoyl]amino]acetyl]amino]-7-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-4-[3-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-3-oxopropyl]-7-oxoheptanoyl]amino]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?
2-[[3-[4-[[4-[[2-[[2-[[1,7-bis[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-4-[3-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-2-oxoethyl]-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoyl]amino]acetyl]amino]-7-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-4-[3-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-3-oxopropyl]-7-oxoheptanoyl]amino]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid has a molecular weight of 4093.23 g/mol, XLogP of 1.83, 149 rotatable bonds, 40 hydrogen bond donors, and 61 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-[[4-[[2-[[2-[[1,7-bis[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-4-[3-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-2-oxoethyl]-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoyl]amino]acetyl]amino]-7-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-4-[3-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-3-oxopropyl]-7-oxoheptanoyl]amino]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 46845165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).