3-amino-4-[2-(2-amino-4-carbamoylanilino)ethylamino]benzamide;3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-carboxy-4-(trifluoromethyl)-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl 3-[1-[2-[2-[2-acetyl-4-(trifluoromethyl)-1-benzothiophen-3-yl]-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate;ethyl 4-cyano-3-formyl-1-benzothiophene-2-carboxylate;methane;triiodo-λ3-iodane

C109H83F12I51N19O16S5- — CID 167564872

IUPAC3-amino-4-[2-(2-amino-4-carbamoylanilino)ethylamino]benzamide;3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-carboxy-4-(trifluoromethyl)-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl 3-[1-[2-[2-[2-acetyl-4-(trifluoromethyl)-1-benzothiophen-3-yl]-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate;ethyl 4-cyano-3-formyl-1-benzothiophene-2-carboxylate;methane;triiodo-λ3-iodane
SMILESC.CCOC(=O)c1sc2cccc(C#N)c2c1C=O.CCOC(=O)c1sc2cccc(C(F)(F)F)c2c1-c1nc2cc(C(N)=O)ccc2n1CCn1c(-c2c(C(C)=O)sc3cccc(C(F)(F)F)c23)nc2cc(C(N)=O)ccc21.II(I)I.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.NC(=O)c1ccc(NCCNc2ccc(C(N)=O)cc2N)c(N)c1.NC(=O)c1ccc2c(c1)nc(-c1c(C(=O)O)sc3cccc(C(F)(F)F)c13)n2CCn1c(-c2c(C(=O)O)sc3cccc(C(F)(F)F)c23)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C41H28F6N6O5S2.C38H22F6N6O6S2.C16H20N6O2.C13H9NO3S.CH4.I47.I4/c1-3-58-39(57)34-32(30-22(41(45,46)47)7-5-9-28(30)60-34)38-51-24-17-20(36(49)56)11-13-26(24)53(38)15-14-52-25-12-10-19(35(48)55)16-23(25)50-37(52)31-29-21(40(42,43)44)6-4-8-27(29)59-33(31)18(2)54;39-37(40,41)17-3-1-5-23-25(17)27(29(57-23)35(53)54)33-47-19-13-15(31(45)51)7-9-21(19)49(33)11-12-50-22-10-8-16(32(46)52)14-20(22)48-34(50)28-26-18(38(42,43)44)4-2-6-24(26)58-30(28)36(55)56;17-11-7-9(15(19)23)1-3-13(11)21-5-6-22-14-4-2-10(16(20)24)8-12(14)18;1-2-17-13(16)12-9(7-15)11-8(6-14)4-3-5-10(11)18-12;;1-25-27(4)29(6)31(8)33(10)35(12)37(14)39(16)41(18)43(20)45(22)47(24)46(23)44(21)42(19)40(17)38(15)36(13)34(11)32(9)30(7)28(5)26(2)3;1-4(2)3/h4-13,16-17H,3,14-15H2,1-2H3,(H2,48,55)(H2,49,56);1-10,13-14H,11-12H2,(H2,45,51)(H2,46,52)(H,53,54)(H,55,56);1-4,7-8,21-22H,5-6,17-18H2,(H2,19,23)(H2,20,24);3-5,7H,2H2,1H3;1H4;;/q;;;;;-1;
InChIKeyYXGWMOQGBSCGED-UHFFFAOYSA-N
MW8775.40 g/mol
LogP63.21
Rot. Bonds51

About 3-amino-4-[2-(2-amino-4-carbamoylanilino)ethylamino]benzamide;3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-carboxy-4-(trifluoromethyl)-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl 3-[1-[2-[2-[2-acetyl-4-(trifluoromethyl)-1-benzothiophen-3-yl]-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate;ethyl 4-cyano-3-formyl-1-benzothiophene-2-carboxylate;methane;triiodo-λ3-iodane

3-amino-4-[2-(2-amino-4-carbamoylanilino)ethylamino]benzamide;3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-carboxy-4-(trifluoromethyl)-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl 3-[1-[2-[2-[2-acetyl-4-(trifluoromethyl)-1-benzothiophen-3-yl]-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate;ethyl 4-cyano-3-formyl-1-benzothiophene-2-carboxylate;methane;triiodo-λ3-iodane (PubChem CID 167564872) has the molecular formula C109H83F12I51N19O16S5- and a molecular weight of 8775.40 g/mol. Its IUPAC name is 3-amino-4-[2-(2-amino-4-carbamoylanilino)ethylamino]benzamide;3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-carboxy-4-(trifluoromethyl)-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl 3-[1-[2-[2-[2-acetyl-4-(trifluoromethyl)-1-benzothiophen-3-yl]-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate;ethyl 4-cyano-3-formyl-1-benzothiophene-2-carboxylate;methane;triiodo-λ3-iodane.

Molecular Properties

Compound Name3-amino-4-[2-(2-amino-4-carbamoylanilino)ethylamino]benzamide;3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-carboxy-4-(trifluoromethyl)-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl 3-[1-[2-[2-[2-acetyl-4-(trifluoromethyl)-1-benzothiophen-3-yl]-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate;ethyl 4-cyano-3-formyl-1-benzothiophene-2-carboxylate;methane;triiodo-λ3-iodane
PubChem CID167564872
Molecular FormulaC109H83F12I51N19O16S5-
Molecular Weight8775.40 g/mol
Exact Mass8773.60
IUPAC Name3-amino-4-[2-(2-amino-4-carbamoylanilino)ethylamino]benzamide;3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-carboxy-4-(trifluoromethyl)-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl 3-[1-[2-[2-[2-acetyl-4-(trifluoromethyl)-1-benzothiophen-3-yl]-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate;ethyl 4-cyano-3-formyl-1-benzothiophene-2-carboxylate;methane;triiodo-λ3-iodane
SMILESC.CCOC(=O)c1sc2cccc(C#N)c2c1C=O.CCOC(=O)c1sc2cccc(C(F)(F)F)c2c1-c1nc2cc(C(N)=O)ccc2n1CCn1c(-c2c(C(C)=O)sc3cccc(C(F)(F)F)c23)nc2cc(C(N)=O)ccc21.II(I)I.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.NC(=O)c1ccc(NCCNc2ccc(C(N)=O)cc2N)c(N)c1.NC(=O)c1ccc2c(c1)nc(-c1c(C(=O)O)sc3cccc(C(F)(F)F)c13)n2CCn1c(-c2c(C(=O)O)sc3cccc(C(F)(F)F)c23)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C41H28F6N6O5S2.C38H22F6N6O6S2.C16H20N6O2.C13H9NO3S.CH4.I47.I4/c1-3-58-39(57)34-32(30-22(41(45,46)47)7-5-9-28(30)60-34)38-51-24-17-20(36(49)56)11-13-26(24)53(38)15-14-52-25-12-10-19(35(48)55)16-23(25)50-37(52)31-29-21(40(42,43)44)6-4-8-27(29)59-33(31)18(2)54;39-37(40,41)17-3-1-5-23-25(17)27(29(57-23)35(53)54)33-47-19-13-15(31(45)51)7-9-21(19)49(33)11-12-50-22-10-8-16(32(46)52)14-20(22)48-34(50)28-26-18(38(42,43)44)4-2-6-24(26)58-30(28)36(55)56;17-11-7-9(15(19)23)1-3-13(11)21-5-6-22-14-4-2-10(16(20)24)8-12(14)18;1-2-17-13(16)12-9(7-15)11-8(6-14)4-3-5-10(11)18-12;;1-25-27(4)29(6)31(8)33(10)35(12)37(14)39(16)41(18)43(20)45(22)47(24)46(23)44(21)42(19)40(17)38(15)36(13)34(11)32(9)30(7)28(5)26(2)3;1-4(2)3/h4-13,16-17H,3,14-15H2,1-2H3,(H2,48,55)(H2,49,56);1-10,13-14H,11-12H2,(H2,45,51)(H2,46,52)(H,53,54)(H,55,56);1-4,7-8,21-22H,5-6,17-18H2,(H2,19,23)(H2,20,24);3-5,7H,2H2,1H3;1H4;;/q;;;;;-1;
InChIKeyYXGWMOQGBSCGED-UHFFFAOYSA-N
XLogP63.21
TPSA591.05 Ų
H-Bond Donors12
H-Bond Acceptors32
Rotatable Bonds51
Heavy Atoms212
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5008775.40
LogP ≤ 563.21
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3-amino-4-[2-(2-amino-4-carbamoylanilino)ethylamino]benzamide;3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-carboxy-4-(trifluoromethyl)-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl 3-[1-[2-[2-[2-acetyl-4-(trifluoromethyl)-1-benzothiophen-3-yl]-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate;ethyl 4-cyano-3-formyl-1-benzothiophene-2-carboxylate;methane;triiodo-λ3-iodane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-(2-amino-4-carbamoylanilino)ethylamino]benzamide;3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-carboxy-4-(trifluoromethyl)-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl 3-[1-[2-[2-[2-acetyl-4-(trifluoromethyl)-1-benzothiophen-3-yl]-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate;ethyl 4-cyano-3-formyl-1-benzothiophene-2-carboxylate;methane;triiodo-λ3-iodane?
The IUPAC name of 3-amino-4-[2-(2-amino-4-carbamoylanilino)ethylamino]benzamide;3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-carboxy-4-(trifluoromethyl)-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl 3-[1-[2-[2-[2-acetyl-4-(trifluoromethyl)-1-benzothiophen-3-yl]-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate;ethyl 4-cyano-3-formyl-1-benzothiophene-2-carboxylate;methane;triiodo-λ3-iodane (CID 167564872) is 3-amino-4-[2-(2-amino-4-carbamoylanilino)ethylamino]benzamide;3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-carboxy-4-(trifluoromethyl)-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl 3-[1-[2-[2-[2-acetyl-4-(trifluoromethyl)-1-benzothiophen-3-yl]-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate;ethyl 4-cyano-3-formyl-1-benzothiophene-2-carboxylate;methane;triiodo-λ3-iodane.
What is the SMILES notation for 3-amino-4-[2-(2-amino-4-carbamoylanilino)ethylamino]benzamide;3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-carboxy-4-(trifluoromethyl)-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl 3-[1-[2-[2-[2-acetyl-4-(trifluoromethyl)-1-benzothiophen-3-yl]-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate;ethyl 4-cyano-3-formyl-1-benzothiophene-2-carboxylate;methane;triiodo-λ3-iodane?
The canonical SMILES for 3-amino-4-[2-(2-amino-4-carbamoylanilino)ethylamino]benzamide;3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-carboxy-4-(trifluoromethyl)-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl 3-[1-[2-[2-[2-acetyl-4-(trifluoromethyl)-1-benzothiophen-3-yl]-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate;ethyl 4-cyano-3-formyl-1-benzothiophene-2-carboxylate;methane;triiodo-λ3-iodane is C.CCOC(=O)c1sc2cccc(C#N)c2c1C=O.CCOC(=O)c1sc2cccc(C(F)(F)F)c2c1-c1nc2cc(C(N)=O)ccc2n1CCn1c(-c2c(C(C)=O)sc3cccc(C(F)(F)F)c23)nc2cc(C(N)=O)ccc21.II(I)I.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.NC(=O)c1ccc(NCCNc2ccc(C(N)=O)cc2N)c(N)c1.NC(=O)c1ccc2c(c1)nc(-c1c(C(=O)O)sc3cccc(C(F)(F)F)c13)n2CCn1c(-c2c(C(=O)O)sc3cccc(C(F)(F)F)c23)nc2cc(C(N)=O)ccc21.
What is the InChIKey of 3-amino-4-[2-(2-amino-4-carbamoylanilino)ethylamino]benzamide;3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-carboxy-4-(trifluoromethyl)-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl 3-[1-[2-[2-[2-acetyl-4-(trifluoromethyl)-1-benzothiophen-3-yl]-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate;ethyl 4-cyano-3-formyl-1-benzothiophene-2-carboxylate;methane;triiodo-λ3-iodane?
The InChIKey is YXGWMOQGBSCGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28F6N6O5S2.C38H22F6N6O6S2.C16H20N6O2.C13H9NO3S.CH4.I47.I4/c1-3-58-39(57)34-32(30-22(41(45,46)47)7-5-9-28(30)60-34)38-51-24-17-20(36(49)56)11-13-26(24)53(38)15-14-52-25-12-10-19(35(48)55)16-23(25)50-37(52)31-29-21(40(42,43)44)6-4-8-27(29)59-33(31)18(2)54;39-37(40,41)17-3-1-5-23-25(17)27(29(57-23)35(53)54)33-47-19-13-15(31(45)51)7-9-21(19)49(33)11-12-50-22-10-8-16(32(46)52)14-20(22)48-34(50)28-26-18(38(42,43)44)4-2-6-24(26)58-30(28)36(55)56;17-11-7-9(15(19)23)1-3-13(11)21-5-6-22-14-4-2-10(16(20)24)8-12(14)18;1-2-17-13(16)12-9(7-15)11-8(6-14)4-3-5-10(11)18-12;;1-25-27(4)29(6)31(8)33(10)35(12)37(14)39(16)41(18)43(20)45(22)47(24)46(23)44(21)42(19)40(17)38(15)36(13)34(11)32(9)30(7)28(5)26(2)3;1-4(2)3/h4-13,16-17H,3,14-15H2,1-2H3,(H2,48,55)(H2,49,56);1-10,13-14H,11-12H2,(H2,45,51)(H2,46,52)(H,53,54)(H,55,56);1-4,7-8,21-22H,5-6,17-18H2,(H2,19,23)(H2,20,24);3-5,7H,2H2,1H3;1H4;;/q;;;;;-1;.
What are the key properties of 3-amino-4-[2-(2-amino-4-carbamoylanilino)ethylamino]benzamide;3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-carboxy-4-(trifluoromethyl)-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl 3-[1-[2-[2-[2-acetyl-4-(trifluoromethyl)-1-benzothiophen-3-yl]-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate;ethyl 4-cyano-3-formyl-1-benzothiophene-2-carboxylate;methane;triiodo-λ3-iodane?
3-amino-4-[2-(2-amino-4-carbamoylanilino)ethylamino]benzamide;3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-carboxy-4-(trifluoromethyl)-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl 3-[1-[2-[2-[2-acetyl-4-(trifluoromethyl)-1-benzothiophen-3-yl]-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate;ethyl 4-cyano-3-formyl-1-benzothiophene-2-carboxylate;methane;triiodo-λ3-iodane has a molecular weight of 8775.40 g/mol, XLogP of 63.21, 51 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-(2-amino-4-carbamoylanilino)ethylamino]benzamide;3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-carboxy-4-(trifluoromethyl)-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl 3-[1-[2-[2-[2-acetyl-4-(trifluoromethyl)-1-benzothiophen-3-yl]-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate;ethyl 4-cyano-3-formyl-1-benzothiophene-2-carboxylate;methane;triiodo-λ3-iodane is sourced from PubChem (CID 167564872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).