4-[2-[[(2R)-5-amino-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid;4-[2-[[(2R)-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-[2-[[4,7-dihydroxy-5,7-bis(trioxidanylsulfanyl)-2-oxabicyclo[4.2.0]octan-3-yl]oxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid;4-[2-[[(2R)-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-(2-methoxyethylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid;4-[2-[[(2R)-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-3-[4-(trioxidanylsulfanyloxy)phenyl]propan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid

C252H385N59O82S7 — CID 157087737

IUPAC4-[2-[[(2R)-5-amino-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid;4-[2-[[(2R)-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-[2-[[4,7-dihydroxy-5,7-bis(trioxidanylsulfanyl)-2-oxabicyclo[4.2.0]octan-3-yl]oxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid;4-[2-[[(2R)-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-(2-methoxyethylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid;4-[2-[[(2R)-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-3-[4-(trioxidanylsulfanyloxy)phenyl]propan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid
SMILESCCN1CCN(CC(=O)O)CCN(CC(=O)N[C@H](CCC(=O)NCCOC)C(=O)NCCCOCCOCCOCCCNC(=O)CCCOc2cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c3ccc4c(cnn4CCCNc4ncc[nH]4)c3)C(=O)O)c(C)c2)CCN(C(=O)O)CC1.CCN1CCN(CC(=O)O)CCN(CC(=O)N[C@H](CCC(=O)NCCOC2OC3CC(O)(SOOO)C3C(SOOO)C2O)C(=O)NCCCOCCOCCOCCCNC(=O)CCCOc2cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c3ccc4c(cnn4CCCNc4ncc[nH]4)c3)C(=O)O)c(C)c2)CCN(C(=O)O)CC1.CCN1CCN(CC(=O)O)CCN(CC(=O)N[C@H](CCC(N)=O)C(=O)NCCCOCCOCCOCCCNC(=O)CCCOc2cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c3ccc4c(cnn4CCCNc4ncc[nH]4)c3)C(=O)O)c(C)c2)CCN(C(=O)O)CC1.CCN1CCN(CC(=O)O)CCN(CC(=O)N[C@H](Cc2ccc(OSOOO)cc2)C(=O)NCCCOCCOCCOCCCNC(=O)CCCOc2cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c3ccc4c(cnn4CCCNc4ncc[nH]4)c3)C(=O)O)c(C)c2)CCN(C(=O)O)CC1
InChIInChI=1S/C68H105N15O27S3.C63H92N14O20S2.C62H97N15O18S.C59H91N15O17S/c1-4-79-21-22-81(44-57(87)88)24-23-80(26-28-82(27-25-79)67(94)95)43-56(86)77-50(11-13-55(85)70-19-32-105-65-59(89)60(111-109-107-97)58-53(106-65)40-68(58,96)112-110-108-98)63(91)71-16-8-30-102-34-36-103-35-33-101-29-7-15-69-54(84)9-5-31-104-49-37-45(2)61(46(3)38-49)113(99,100)78-51(64(92)93)42-75-62(90)47-10-12-52-48(39-47)41-76-83(52)20-6-14-72-66-73-17-18-74-66;1-4-73-22-23-75(44-57(80)81)25-24-74(27-29-76(28-26-73)63(86)87)43-56(79)71-52(39-47-10-13-50(14-11-47)95-98-97-96-88)60(83)65-18-8-31-92-34-36-93-35-33-91-30-7-17-64-55(78)9-5-32-94-51-37-45(2)58(46(3)38-51)99(89,90)72-53(61(84)85)42-69-59(82)48-12-15-54-49(40-48)41-70-77(54)21-6-16-66-62-67-19-20-68-62;1-5-73-22-23-75(44-56(81)82)25-24-74(27-29-76(28-26-73)62(87)88)43-55(80)71-50(12-14-54(79)64-20-33-91-4)59(84)65-17-9-31-93-35-37-94-36-34-92-30-8-16-63-53(78)10-6-32-95-49-38-45(2)57(46(3)39-49)96(89,90)72-51(60(85)86)42-69-58(83)47-11-13-52-48(40-47)41-70-77(52)21-7-15-66-61-67-18-19-68-61;1-4-70-20-21-72(41-53(78)79)23-22-71(25-27-73(26-24-70)59(84)85)40-52(77)68-47(11-13-50(60)75)56(81)62-16-8-29-89-32-34-90-33-31-88-28-7-15-61-51(76)9-5-30-91-46-35-42(2)54(43(3)36-46)92(86,87)69-48(57(82)83)39-66-55(80)44-10-12-49-45(37-44)38-67-74(49)19-6-14-63-58-64-17-18-65-58/h10,12,17-18,37-39,41,50-51,53,58-60,65,78,89,96-98H,4-9,11,13-16,19-36,40,42-44H2,1-3H3,(H,69,84)(H,70,85)(H,71,91)(H,75,90)(H,77,86)(H,87,88)(H,92,93)(H,94,95)(H2,72,73,74);10-15,19-20,37-38,40-41,52-53,72,88H,4-9,16-18,21-36,39,42-44H2,1-3H3,(H,64,78)(H,65,83)(H,69,82)(H,71,79)(H,80,81)(H,84,85)(H,86,87)(H2,66,67,68);11,13,18-19,38-41,50-51,72H,5-10,12,14-17,20-37,42-44H2,1-4H3,(H,63,78)(H,64,79)(H,65,84)(H,69,83)(H,71,80)(H,81,82)(H,85,86)(H,87,88)(H2,66,67,68);10,12,17-18,35-38,47-48,69H,4-9,11,13-16,19-34,39-41H2,1-3H3,(H2,60,75)(H,61,76)(H,62,81)(H,66,80)(H,68,77)(H,78,79)(H,82,83)(H,84,85)(H2,63,64,65)/t50-,51+,53?,58?,59?,60?,65?,68?;52-,53+;50-,51+;47-,48+/m1111/s1
InChIKeyAEHBUJWTUDDLGM-PSCJCOINSA-N
MW5777.65 g/mol
LogP2.63
Rot. Bonds180

About 4-[2-[[(2R)-5-amino-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid;4-[2-[[(2R)-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-[2-[[4,7-dihydroxy-5,7-bis(trioxidanylsulfanyl)-2-oxabicyclo[4.2.0]octan-3-yl]oxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid;4-[2-[[(2R)-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-(2-methoxyethylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid;4-[2-[[(2R)-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-3-[4-(trioxidanylsulfanyloxy)phenyl]propan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid

4-[2-[[(2R)-5-amino-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid;4-[2-[[(2R)-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-[2-[[4,7-dihydroxy-5,7-bis(trioxidanylsulfanyl)-2-oxabicyclo[4.2.0]octan-3-yl]oxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid;4-[2-[[(2R)-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-(2-methoxyethylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid;4-[2-[[(2R)-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-3-[4-(trioxidanylsulfanyloxy)phenyl]propan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid (PubChem CID 157087737) has the molecular formula C252H385N59O82S7 and a molecular weight of 5777.65 g/mol. Its IUPAC name is 4-[2-[[(2R)-5-amino-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid;4-[2-[[(2R)-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-[2-[[4,7-dihydroxy-5,7-bis(trioxidanylsulfanyl)-2-oxabicyclo[4.2.0]octan-3-yl]oxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid;4-[2-[[(2R)-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-(2-methoxyethylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid;4-[2-[[(2R)-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-3-[4-(trioxidanylsulfanyloxy)phenyl]propan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[[(2R)-5-amino-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid;4-[2-[[(2R)-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-[2-[[4,7-dihydroxy-5,7-bis(trioxidanylsulfanyl)-2-oxabicyclo[4.2.0]octan-3-yl]oxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid;4-[2-[[(2R)-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-(2-methoxyethylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid;4-[2-[[(2R)-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-3-[4-(trioxidanylsulfanyloxy)phenyl]propan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid
PubChem CID157087737
Molecular FormulaC252H385N59O82S7
Molecular Weight5777.65 g/mol
Exact Mass5773.58
IUPAC Name4-[2-[[(2R)-5-amino-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid;4-[2-[[(2R)-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-[2-[[4,7-dihydroxy-5,7-bis(trioxidanylsulfanyl)-2-oxabicyclo[4.2.0]octan-3-yl]oxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid;4-[2-[[(2R)-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-(2-methoxyethylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid;4-[2-[[(2R)-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-3-[4-(trioxidanylsulfanyloxy)phenyl]propan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid
SMILESCCN1CCN(CC(=O)O)CCN(CC(=O)N[C@H](CCC(=O)NCCOC)C(=O)NCCCOCCOCCOCCCNC(=O)CCCOc2cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c3ccc4c(cnn4CCCNc4ncc[nH]4)c3)C(=O)O)c(C)c2)CCN(C(=O)O)CC1.CCN1CCN(CC(=O)O)CCN(CC(=O)N[C@H](CCC(=O)NCCOC2OC3CC(O)(SOOO)C3C(SOOO)C2O)C(=O)NCCCOCCOCCOCCCNC(=O)CCCOc2cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c3ccc4c(cnn4CCCNc4ncc[nH]4)c3)C(=O)O)c(C)c2)CCN(C(=O)O)CC1.CCN1CCN(CC(=O)O)CCN(CC(=O)N[C@H](CCC(N)=O)C(=O)NCCCOCCOCCOCCCNC(=O)CCCOc2cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c3ccc4c(cnn4CCCNc4ncc[nH]4)c3)C(=O)O)c(C)c2)CCN(C(=O)O)CC1.CCN1CCN(CC(=O)O)CCN(CC(=O)N[C@H](Cc2ccc(OSOOO)cc2)C(=O)NCCCOCCOCCOCCCNC(=O)CCCOc2cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c3ccc4c(cnn4CCCNc4ncc[nH]4)c3)C(=O)O)c(C)c2)CCN(C(=O)O)CC1
InChIInChI=1S/C68H105N15O27S3.C63H92N14O20S2.C62H97N15O18S.C59H91N15O17S/c1-4-79-21-22-81(44-57(87)88)24-23-80(26-28-82(27-25-79)67(94)95)43-56(86)77-50(11-13-55(85)70-19-32-105-65-59(89)60(111-109-107-97)58-53(106-65)40-68(58,96)112-110-108-98)63(91)71-16-8-30-102-34-36-103-35-33-101-29-7-15-69-54(84)9-5-31-104-49-37-45(2)61(46(3)38-49)113(99,100)78-51(64(92)93)42-75-62(90)47-10-12-52-48(39-47)41-76-83(52)20-6-14-72-66-73-17-18-74-66;1-4-73-22-23-75(44-57(80)81)25-24-74(27-29-76(28-26-73)63(86)87)43-56(79)71-52(39-47-10-13-50(14-11-47)95-98-97-96-88)60(83)65-18-8-31-92-34-36-93-35-33-91-30-7-17-64-55(78)9-5-32-94-51-37-45(2)58(46(3)38-51)99(89,90)72-53(61(84)85)42-69-59(82)48-12-15-54-49(40-48)41-70-77(54)21-6-16-66-62-67-19-20-68-62;1-5-73-22-23-75(44-56(81)82)25-24-74(27-29-76(28-26-73)62(87)88)43-55(80)71-50(12-14-54(79)64-20-33-91-4)59(84)65-17-9-31-93-35-37-94-36-34-92-30-8-16-63-53(78)10-6-32-95-49-38-45(2)57(46(3)39-49)96(89,90)72-51(60(85)86)42-69-58(83)47-11-13-52-48(40-47)41-70-77(52)21-7-15-66-61-67-18-19-68-61;1-4-70-20-21-72(41-53(78)79)23-22-71(25-27-73(26-24-70)59(84)85)40-52(77)68-47(11-13-50(60)75)56(81)62-16-8-29-89-32-34-90-33-31-88-28-7-15-61-51(76)9-5-30-91-46-35-42(2)54(43(3)36-46)92(86,87)69-48(57(82)83)39-66-55(80)44-10-12-49-45(37-44)38-67-74(49)19-6-14-63-58-64-17-18-65-58/h10,12,17-18,37-39,41,50-51,53,58-60,65,78,89,96-98H,4-9,11,13-16,19-36,40,42-44H2,1-3H3,(H,69,84)(H,70,85)(H,71,91)(H,75,90)(H,77,86)(H,87,88)(H,92,93)(H,94,95)(H2,72,73,74);10-15,19-20,37-38,40-41,52-53,72,88H,4-9,16-18,21-36,39,42-44H2,1-3H3,(H,64,78)(H,65,83)(H,69,82)(H,71,79)(H,80,81)(H,84,85)(H,86,87)(H2,66,67,68);11,13,18-19,38-41,50-51,72H,5-10,12,14-17,20-37,42-44H2,1-4H3,(H,63,78)(H,64,79)(H,65,84)(H,69,83)(H,71,80)(H,81,82)(H,85,86)(H,87,88)(H2,66,67,68);10,12,17-18,35-38,47-48,69H,4-9,11,13-16,19-34,39-41H2,1-3H3,(H2,60,75)(H,61,76)(H,62,81)(H,66,80)(H,68,77)(H,78,79)(H,82,83)(H,84,85)(H2,63,64,65)/t50-,51+,53?,58?,59?,60?,65?,68?;52-,53+;50-,51+;47-,48+/m1111/s1
InChIKeyAEHBUJWTUDDLGM-PSCJCOINSA-N
XLogP2.63
TPSA1826.26 Ų
H-Bond Donors48
H-Bond Acceptors101
Rotatable Bonds180
Heavy Atoms400
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005777.65
LogP ≤ 52.63
H-Bond Donors ≤ 548
H-Bond Acceptors ≤ 10101

Analyze 4-[2-[[(2R)-5-amino-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid;4-[2-[[(2R)-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-[2-[[4,7-dihydroxy-5,7-bis(trioxidanylsulfanyl)-2-oxabicyclo[4.2.0]octan-3-yl]oxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid;4-[2-[[(2R)-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-(2-methoxyethylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid;4-[2-[[(2R)-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-3-[4-(trioxidanylsulfanyloxy)phenyl]propan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid with MolForge

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Related Compounds

2-[4-(carboxymethyl)-10-ethyl-7-[2-[[(2R)-1-(ethylamino)-1-oxo-3-[4-(trioxidanylsulfanyloxy)phenyl]propan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-2-[[2,6-dimethyl-4-[4-(methylamino)-4-oxobutoxy]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid
CID 91026663
(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2S)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid
CID 91182284
2-[[4-[4-[3-[2-[2-[3-[[6-[[2-[bis(phosphonomethyl)amino]acetyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid
CID 10171168
2-[[4-[4-[3-[2-[2-[3-[[(2R)-6-amino-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde
CID 160510911
(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[(2R)-3-sulfo-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 91297550
2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-5-[2-[(4,7-dihydroxy-5,7-dimethyl-2-oxabicyclo[4.2.0]octan-3-yl)oxy]ethylamino]-1-(ethylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[[2,6-dimethyl-4-[4-oxo-4-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid
CID 91480685
(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-[2-[3,5-dihydroxy-4-(trihydroxy-λ4-sulfanyl)-6-[(trihydroxy-λ4-sulfanyl)methyl]oxan-2-yl]oxyethylamino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid
CID 59033698
(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,10-bis(carboxymethyl)-7-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-[2-[3,5-dihydroxy-4-(trihydroxy-λ4-sulfanyl)-6-[(trihydroxy-λ4-sulfanyl)methyl]oxan-2-yl]oxyethylamino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,10-bis(carboxymethyl)-7-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-[4-(trihydroxy-λ4-sulfanyl)oxyphenyl]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2S)-2-[[2-[4,10-bis(carboxymethyl)-7-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid
CID 90736281
2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4-(carboxymethyl)-10-ethyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-(2-methoxyethylamino)-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid
CID 91441540
2-[4-[2-[[(2R)-5-amino-1-(methylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-ethyl-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[[4-[4-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;bis(carbon dioxide);2-[7-ethyl-4-[2-[[(2R)-5-[2-(6-ethyl-3,5-dihydroxy-4-methyloxan-2-yl)oxyethylamino]-1-(methylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 91607087
(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-(2-methoxyethylamino)-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-(methylamino)-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid
CID 160652307
2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-5-[3-(2-ethoxyethoxy)propylamino]-1-[3-[2-(2-methoxyethoxy)ethoxy]propylamino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-2-[[4-[4-(butylsulfamoyl)phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;(2S)-2-[[4-[4-(3-ethoxypropylsulfamoyl)phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid
CID 159936017

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2R)-5-amino-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid;4-[2-[[(2R)-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-[2-[[4,7-dihydroxy-5,7-bis(trioxidanylsulfanyl)-2-oxabicyclo[4.2.0]octan-3-yl]oxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid;4-[2-[[(2R)-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-(2-methoxyethylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid;4-[2-[[(2R)-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-3-[4-(trioxidanylsulfanyloxy)phenyl]propan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid?
The IUPAC name of 4-[2-[[(2R)-5-amino-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid;4-[2-[[(2R)-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-[2-[[4,7-dihydroxy-5,7-bis(trioxidanylsulfanyl)-2-oxabicyclo[4.2.0]octan-3-yl]oxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid;4-[2-[[(2R)-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-(2-methoxyethylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid;4-[2-[[(2R)-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-3-[4-(trioxidanylsulfanyloxy)phenyl]propan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid (CID 157087737) is 4-[2-[[(2R)-5-amino-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid;4-[2-[[(2R)-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-[2-[[4,7-dihydroxy-5,7-bis(trioxidanylsulfanyl)-2-oxabicyclo[4.2.0]octan-3-yl]oxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid;4-[2-[[(2R)-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-(2-methoxyethylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid;4-[2-[[(2R)-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-3-[4-(trioxidanylsulfanyloxy)phenyl]propan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid.
What is the SMILES notation for 4-[2-[[(2R)-5-amino-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid;4-[2-[[(2R)-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-[2-[[4,7-dihydroxy-5,7-bis(trioxidanylsulfanyl)-2-oxabicyclo[4.2.0]octan-3-yl]oxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid;4-[2-[[(2R)-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-(2-methoxyethylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid;4-[2-[[(2R)-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-3-[4-(trioxidanylsulfanyloxy)phenyl]propan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid?
The canonical SMILES for 4-[2-[[(2R)-5-amino-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid;4-[2-[[(2R)-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-[2-[[4,7-dihydroxy-5,7-bis(trioxidanylsulfanyl)-2-oxabicyclo[4.2.0]octan-3-yl]oxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid;4-[2-[[(2R)-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-(2-methoxyethylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid;4-[2-[[(2R)-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-3-[4-(trioxidanylsulfanyloxy)phenyl]propan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid is CCN1CCN(CC(=O)O)CCN(CC(=O)N[C@H](CCC(=O)NCCOC)C(=O)NCCCOCCOCCOCCCNC(=O)CCCOc2cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c3ccc4c(cnn4CCCNc4ncc[nH]4)c3)C(=O)O)c(C)c2)CCN(C(=O)O)CC1.CCN1CCN(CC(=O)O)CCN(CC(=O)N[C@H](CCC(=O)NCCOC2OC3CC(O)(SOOO)C3C(SOOO)C2O)C(=O)NCCCOCCOCCOCCCNC(=O)CCCOc2cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c3ccc4c(cnn4CCCNc4ncc[nH]4)c3)C(=O)O)c(C)c2)CCN(C(=O)O)CC1.CCN1CCN(CC(=O)O)CCN(CC(=O)N[C@H](CCC(N)=O)C(=O)NCCCOCCOCCOCCCNC(=O)CCCOc2cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c3ccc4c(cnn4CCCNc4ncc[nH]4)c3)C(=O)O)c(C)c2)CCN(C(=O)O)CC1.CCN1CCN(CC(=O)O)CCN(CC(=O)N[C@H](Cc2ccc(OSOOO)cc2)C(=O)NCCCOCCOCCOCCCNC(=O)CCCOc2cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c3ccc4c(cnn4CCCNc4ncc[nH]4)c3)C(=O)O)c(C)c2)CCN(C(=O)O)CC1.
What is the InChIKey of 4-[2-[[(2R)-5-amino-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid;4-[2-[[(2R)-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-[2-[[4,7-dihydroxy-5,7-bis(trioxidanylsulfanyl)-2-oxabicyclo[4.2.0]octan-3-yl]oxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid;4-[2-[[(2R)-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-(2-methoxyethylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid;4-[2-[[(2R)-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-3-[4-(trioxidanylsulfanyloxy)phenyl]propan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid?
The InChIKey is AEHBUJWTUDDLGM-PSCJCOINSA-N. The full InChI is InChI=1S/C68H105N15O27S3.C63H92N14O20S2.C62H97N15O18S.C59H91N15O17S/c1-4-79-21-22-81(44-57(87)88)24-23-80(26-28-82(27-25-79)67(94)95)43-56(86)77-50(11-13-55(85)70-19-32-105-65-59(89)60(111-109-107-97)58-53(106-65)40-68(58,96)112-110-108-98)63(91)71-16-8-30-102-34-36-103-35-33-101-29-7-15-69-54(84)9-5-31-104-49-37-45(2)61(46(3)38-49)113(99,100)78-51(64(92)93)42-75-62(90)47-10-12-52-48(39-47)41-76-83(52)20-6-14-72-66-73-17-18-74-66;1-4-73-22-23-75(44-57(80)81)25-24-74(27-29-76(28-26-73)63(86)87)43-56(79)71-52(39-47-10-13-50(14-11-47)95-98-97-96-88)60(83)65-18-8-31-92-34-36-93-35-33-91-30-7-17-64-55(78)9-5-32-94-51-37-45(2)58(46(3)38-51)99(89,90)72-53(61(84)85)42-69-59(82)48-12-15-54-49(40-48)41-70-77(54)21-6-16-66-62-67-19-20-68-62;1-5-73-22-23-75(44-56(81)82)25-24-74(27-29-76(28-26-73)62(87)88)43-55(80)71-50(12-14-54(79)64-20-33-91-4)59(84)65-17-9-31-93-35-37-94-36-34-92-30-8-16-63-53(78)10-6-32-95-49-38-45(2)57(46(3)39-49)96(89,90)72-51(60(85)86)42-69-58(83)47-11-13-52-48(40-47)41-70-77(52)21-7-15-66-61-67-18-19-68-61;1-4-70-20-21-72(41-53(78)79)23-22-71(25-27-73(26-24-70)59(84)85)40-52(77)68-47(11-13-50(60)75)56(81)62-16-8-29-89-32-34-90-33-31-88-28-7-15-61-51(76)9-5-30-91-46-35-42(2)54(43(3)36-46)92(86,87)69-48(57(82)83)39-66-55(80)44-10-12-49-45(37-44)38-67-74(49)19-6-14-63-58-64-17-18-65-58/h10,12,17-18,37-39,41,50-51,53,58-60,65,78,89,96-98H,4-9,11,13-16,19-36,40,42-44H2,1-3H3,(H,69,84)(H,70,85)(H,71,91)(H,75,90)(H,77,86)(H,87,88)(H,92,93)(H,94,95)(H2,72,73,74);10-15,19-20,37-38,40-41,52-53,72,88H,4-9,16-18,21-36,39,42-44H2,1-3H3,(H,64,78)(H,65,83)(H,69,82)(H,71,79)(H,80,81)(H,84,85)(H,86,87)(H2,66,67,68);11,13,18-19,38-41,50-51,72H,5-10,12,14-17,20-37,42-44H2,1-4H3,(H,63,78)(H,64,79)(H,65,84)(H,69,83)(H,71,80)(H,81,82)(H,85,86)(H,87,88)(H2,66,67,68);10,12,17-18,35-38,47-48,69H,4-9,11,13-16,19-34,39-41H2,1-3H3,(H2,60,75)(H,61,76)(H,62,81)(H,66,80)(H,68,77)(H,78,79)(H,82,83)(H,84,85)(H2,63,64,65)/t50-,51+,53?,58?,59?,60?,65?,68?;52-,53+;50-,51+;47-,48+/m1111/s1.
What are the key properties of 4-[2-[[(2R)-5-amino-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid;4-[2-[[(2R)-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-[2-[[4,7-dihydroxy-5,7-bis(trioxidanylsulfanyl)-2-oxabicyclo[4.2.0]octan-3-yl]oxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid;4-[2-[[(2R)-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-(2-methoxyethylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid;4-[2-[[(2R)-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-3-[4-(trioxidanylsulfanyloxy)phenyl]propan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid?
4-[2-[[(2R)-5-amino-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid;4-[2-[[(2R)-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-[2-[[4,7-dihydroxy-5,7-bis(trioxidanylsulfanyl)-2-oxabicyclo[4.2.0]octan-3-yl]oxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid;4-[2-[[(2R)-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-(2-methoxyethylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid;4-[2-[[(2R)-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-3-[4-(trioxidanylsulfanyloxy)phenyl]propan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid has a molecular weight of 5777.65 g/mol, XLogP of 2.63, 180 rotatable bonds, 48 hydrogen bond donors, and 101 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2R)-5-amino-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid;4-[2-[[(2R)-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-[2-[[4,7-dihydroxy-5,7-bis(trioxidanylsulfanyl)-2-oxabicyclo[4.2.0]octan-3-yl]oxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid;4-[2-[[(2R)-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-(2-methoxyethylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid;4-[2-[[(2R)-1-[3-[2-[2-[3-[4-[4-[[(1S)-1-carboxy-2-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-3-[4-(trioxidanylsulfanyloxy)phenyl]propan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid is sourced from PubChem (CID 157087737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).