4-[[6-[bis(carboxymethyl)amino]-6-oxohexyl]-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]benzoic acid;2-[carboxymethyl-[(E)-2-cyano-3-[10-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[10-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;4-[4-(5-carboxypentoxy)-N-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]anilino]benzoic acid

C240H206N16O29S20Si — CID 158367406

IUPAC4-[[6-[bis(carboxymethyl)amino]-6-oxohexyl]-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]benzoic acid;2-[carboxymethyl-[(E)-2-cyano-3-[10-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[10-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;4-[4-(5-carboxypentoxy)-N-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]anilino]benzoic acid
SMILESCCn1c2ccccc2c2cc(-c3cc(C)c(-c4cc(C)c(-c5cc(C)c(-c6cc(C)c(/C=C(\C#N)C(=O)N(CCCCCC(=O)N(CC(=O)O)CC(=O)O)c7ccc(C(=O)O)cc7)s6)s5)s4)s3)ccc21.CCn1c2ccccc2c2cc(-c3cc(C)c(-c4cc(C)c(-c5cc(C)c(-c6cc(C)c(/C=C(\C#N)C(=O)N(c7ccc(OCCCCCC(=O)O)cc7)c7ccc(C(=O)O)cc7)s6)s5)s4)s3)ccc21.CCn1c2ccccc2c2cc(-c3cc(C)c(-c4cc(C)c(-c5cc(C)c(-c6sc(/C=C(\C#N)C(=O)N(CC(=O)O)CC(=O)O)c(C)c6C)s5)s4)s3)ccc21.CCn1c2ccccc2c2cc(-c3cc(C)c(-c4cc(C)c(-c5cc6c(s5)-c5sc(/C=C(\C#N)C(=O)N(CC(=O)O)CC(=O)O)cc5C6(C)C)s4)s3)ccc21.CCn1c2ccccc2c2cc(-c3cc(C)c(-c4cc(C)c(-c5cc6c(s5)-c5sc(/C=C(\C#N)C(=O)N(CC(=O)O)CC(=O)O)cc5[Si]6(C)C)s4)s3)ccc21
InChIInChI=1S/C57H49N3O6S4.C55H50N4O8S4.C43H35N3O5S4.C43H37N3O5S4.C42H35N3O5S4Si/c1-6-59-45-13-10-9-12-43(45)44-30-38(17-24-46(44)59)48-27-34(3)54(68-48)50-29-36(5)55(70-50)51-28-35(4)53(69-51)49-26-33(2)47(67-49)31-39(32-58)56(63)60(40-18-15-37(16-19-40)57(64)65)41-20-22-42(23-21-41)66-25-11-7-8-14-52(61)62;1-6-58-41-13-10-9-12-39(41)40-26-36(17-20-42(40)58)44-23-32(3)52(69-44)46-25-34(5)53(71-46)47-24-33(4)51(70-47)45-22-31(2)43(68-45)27-37(28-56)54(65)59(38-18-15-35(16-19-38)55(66)67)21-11-7-8-14-48(60)57(29-49(61)62)30-50(63)64;1-6-46-31-10-8-7-9-27(31)28-16-24(11-12-32(28)46)33-13-22(2)38(53-33)34-14-23(3)39(54-34)35-18-30-41(55-35)40-29(43(30,4)5)17-26(52-40)15-25(19-44)42(51)45(20-36(47)48)21-37(49)50;1-7-46-31-11-9-8-10-29(31)30-17-27(12-13-32(30)46)34-14-22(2)39(53-34)35-15-23(3)40(54-35)36-16-24(4)41(55-36)42-26(6)25(5)33(52-42)18-28(19-44)43(51)45(20-37(47)48)21-38(49)50;1-6-45-29-10-8-7-9-27(29)28-16-24(11-12-30(28)45)31-13-22(2)38(52-31)32-14-23(3)39(53-32)33-18-35-41(54-33)40-34(55(35,4)5)17-26(51-40)15-25(19-43)42(50)44(20-36(46)47)21-37(48)49/h9-10,12-13,15-24,26-31H,6-8,11,14,25H2,1-5H3,(H,61,62)(H,64,65);9-10,12-13,15-20,22-27H,6-8,11,14,21,29-30H2,1-5H3,(H,61,62)(H,63,64)(H,66,67);7-18H,6,20-21H2,1-5H3,(H,47,48)(H,49,50);8-18H,7,20-21H2,1-6H3,(H,47,48)(H,49,50);7-18H,6,20-21H2,1-5H3,(H,46,47)(H,48,49)/b39-31+;37-27+;25-15+;28-18+;25-15+
InChIKeyGUEUNROTKXTGIN-KOBNSYJQSA-N
MW4447.80 g/mol
LogP60.57
Rot. Bonds67

About 4-[[6-[bis(carboxymethyl)amino]-6-oxohexyl]-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]benzoic acid;2-[carboxymethyl-[(E)-2-cyano-3-[10-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[10-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;4-[4-(5-carboxypentoxy)-N-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]anilino]benzoic acid

4-[[6-[bis(carboxymethyl)amino]-6-oxohexyl]-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]benzoic acid;2-[carboxymethyl-[(E)-2-cyano-3-[10-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[10-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;4-[4-(5-carboxypentoxy)-N-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]anilino]benzoic acid (PubChem CID 158367406) has the molecular formula C240H206N16O29S20Si and a molecular weight of 4447.80 g/mol. Its IUPAC name is 4-[[6-[bis(carboxymethyl)amino]-6-oxohexyl]-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]benzoic acid;2-[carboxymethyl-[(E)-2-cyano-3-[10-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[10-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;4-[4-(5-carboxypentoxy)-N-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]anilino]benzoic acid.

Molecular Properties

Compound Name4-[[6-[bis(carboxymethyl)amino]-6-oxohexyl]-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]benzoic acid;2-[carboxymethyl-[(E)-2-cyano-3-[10-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[10-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;4-[4-(5-carboxypentoxy)-N-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]anilino]benzoic acid
PubChem CID158367406
Molecular FormulaC240H206N16O29S20Si
Molecular Weight4447.80 g/mol
Exact Mass4442.93
IUPAC Name4-[[6-[bis(carboxymethyl)amino]-6-oxohexyl]-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]benzoic acid;2-[carboxymethyl-[(E)-2-cyano-3-[10-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[10-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;4-[4-(5-carboxypentoxy)-N-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]anilino]benzoic acid
SMILESCCn1c2ccccc2c2cc(-c3cc(C)c(-c4cc(C)c(-c5cc(C)c(-c6cc(C)c(/C=C(\C#N)C(=O)N(CCCCCC(=O)N(CC(=O)O)CC(=O)O)c7ccc(C(=O)O)cc7)s6)s5)s4)s3)ccc21.CCn1c2ccccc2c2cc(-c3cc(C)c(-c4cc(C)c(-c5cc(C)c(-c6cc(C)c(/C=C(\C#N)C(=O)N(c7ccc(OCCCCCC(=O)O)cc7)c7ccc(C(=O)O)cc7)s6)s5)s4)s3)ccc21.CCn1c2ccccc2c2cc(-c3cc(C)c(-c4cc(C)c(-c5cc(C)c(-c6sc(/C=C(\C#N)C(=O)N(CC(=O)O)CC(=O)O)c(C)c6C)s5)s4)s3)ccc21.CCn1c2ccccc2c2cc(-c3cc(C)c(-c4cc(C)c(-c5cc6c(s5)-c5sc(/C=C(\C#N)C(=O)N(CC(=O)O)CC(=O)O)cc5C6(C)C)s4)s3)ccc21.CCn1c2ccccc2c2cc(-c3cc(C)c(-c4cc(C)c(-c5cc6c(s5)-c5sc(/C=C(\C#N)C(=O)N(CC(=O)O)CC(=O)O)cc5[Si]6(C)C)s4)s3)ccc21
InChIInChI=1S/C57H49N3O6S4.C55H50N4O8S4.C43H35N3O5S4.C43H37N3O5S4.C42H35N3O5S4Si/c1-6-59-45-13-10-9-12-43(45)44-30-38(17-24-46(44)59)48-27-34(3)54(68-48)50-29-36(5)55(70-50)51-28-35(4)53(69-51)49-26-33(2)47(67-49)31-39(32-58)56(63)60(40-18-15-37(16-19-40)57(64)65)41-20-22-42(23-21-41)66-25-11-7-8-14-52(61)62;1-6-58-41-13-10-9-12-39(41)40-26-36(17-20-42(40)58)44-23-32(3)52(69-44)46-25-34(5)53(71-46)47-24-33(4)51(70-47)45-22-31(2)43(68-45)27-37(28-56)54(65)59(38-18-15-35(16-19-38)55(66)67)21-11-7-8-14-48(60)57(29-49(61)62)30-50(63)64;1-6-46-31-10-8-7-9-27(31)28-16-24(11-12-32(28)46)33-13-22(2)38(53-33)34-14-23(3)39(54-34)35-18-30-41(55-35)40-29(43(30,4)5)17-26(52-40)15-25(19-44)42(51)45(20-36(47)48)21-37(49)50;1-7-46-31-11-9-8-10-29(31)30-17-27(12-13-32(30)46)34-14-22(2)39(53-34)35-15-23(3)40(54-35)36-16-24(4)41(55-36)42-26(6)25(5)33(52-42)18-28(19-44)43(51)45(20-37(47)48)21-38(49)50;1-6-45-29-10-8-7-9-27(29)28-16-24(11-12-30(28)45)31-13-22(2)38(52-31)32-14-23(3)39(53-32)33-18-35-41(54-33)40-34(55(35,4)5)17-26(51-40)15-25(19-43)42(50)44(20-36(46)47)21-37(48)49/h9-10,12-13,15-24,26-31H,6-8,11,14,25H2,1-5H3,(H,61,62)(H,64,65);9-10,12-13,15-20,22-27H,6-8,11,14,21,29-30H2,1-5H3,(H,61,62)(H,63,64)(H,66,67);7-18H,6,20-21H2,1-5H3,(H,47,48)(H,49,50);8-18H,7,20-21H2,1-6H3,(H,47,48)(H,49,50);7-18H,6,20-21H2,1-5H3,(H,46,47)(H,48,49)/b39-31+;37-27+;25-15+;28-18+;25-15+
InChIKeyGUEUNROTKXTGIN-KOBNSYJQSA-N
XLogP60.57
TPSA684.99 Ų
H-Bond Donors11
H-Bond Acceptors48
Rotatable Bonds67
Heavy Atoms306
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004447.80
LogP ≤ 560.57
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1048

Analyze 4-[[6-[bis(carboxymethyl)amino]-6-oxohexyl]-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]benzoic acid;2-[carboxymethyl-[(E)-2-cyano-3-[10-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[10-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;4-[4-(5-carboxypentoxy)-N-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]anilino]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[carboxymethyl-[(E)-2-cyano-3-[10-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoyl]amino]acetic acid
CID 158367408
2-[(3-amino-3-oxopropyl)-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid
CID 159550519
2-[[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]-[(4-cyanophenyl)methyl]amino]acetic acid
CID 161118018
4-[carboxymethyl-[(E)-2-cyano-3-[3-methyl-5-[3-methyl-5-[3-methyl-5-[3-methyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoyl]amino]benzoic acid
CID 159836898
5-[(E)-8-cyano-9-[5-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-7-oxonon-8-enoxy]benzene-1,3-dicarboxylic acid
CID 161295349
(Z)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]prop-2-enoic acid
CID 177416596
(Z)-2-cyano-3-[10-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,1,3-benzoxadiazol-4-yl]-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
CID 177464744
(Z)-2-cyano-3-[10-[7-[15-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-12-(4-methyl-2,6-dioctoxyphenyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]-2,1,3-benzothiadiazol-4-yl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
CID 177499590
(Z)-2-cyano-3-[10-[5-(4-hexoxy-N-(4-hexoxyphenyl)anilino)thiophen-2-yl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
CID 177471061
2-cyano-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7,7-dihexyl-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
CID 123565024
(Z)-2-cyano-3-[10-[5-(3,6-ditert-butylcarbazol-9-yl)-3-octylthiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
CID 177400643
4-(4-carbazol-9-ylbutoxy)benzoic acid
CID 11631838

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[bis(carboxymethyl)amino]-6-oxohexyl]-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]benzoic acid;2-[carboxymethyl-[(E)-2-cyano-3-[10-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[10-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;4-[4-(5-carboxypentoxy)-N-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]anilino]benzoic acid?
The IUPAC name of 4-[[6-[bis(carboxymethyl)amino]-6-oxohexyl]-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]benzoic acid;2-[carboxymethyl-[(E)-2-cyano-3-[10-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[10-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;4-[4-(5-carboxypentoxy)-N-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]anilino]benzoic acid (CID 158367406) is 4-[[6-[bis(carboxymethyl)amino]-6-oxohexyl]-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]benzoic acid;2-[carboxymethyl-[(E)-2-cyano-3-[10-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[10-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;4-[4-(5-carboxypentoxy)-N-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]anilino]benzoic acid.
What is the SMILES notation for 4-[[6-[bis(carboxymethyl)amino]-6-oxohexyl]-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]benzoic acid;2-[carboxymethyl-[(E)-2-cyano-3-[10-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[10-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;4-[4-(5-carboxypentoxy)-N-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]anilino]benzoic acid?
The canonical SMILES for 4-[[6-[bis(carboxymethyl)amino]-6-oxohexyl]-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]benzoic acid;2-[carboxymethyl-[(E)-2-cyano-3-[10-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[10-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;4-[4-(5-carboxypentoxy)-N-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]anilino]benzoic acid is CCn1c2ccccc2c2cc(-c3cc(C)c(-c4cc(C)c(-c5cc(C)c(-c6cc(C)c(/C=C(\C#N)C(=O)N(CCCCCC(=O)N(CC(=O)O)CC(=O)O)c7ccc(C(=O)O)cc7)s6)s5)s4)s3)ccc21.CCn1c2ccccc2c2cc(-c3cc(C)c(-c4cc(C)c(-c5cc(C)c(-c6cc(C)c(/C=C(\C#N)C(=O)N(c7ccc(OCCCCCC(=O)O)cc7)c7ccc(C(=O)O)cc7)s6)s5)s4)s3)ccc21.CCn1c2ccccc2c2cc(-c3cc(C)c(-c4cc(C)c(-c5cc(C)c(-c6sc(/C=C(\C#N)C(=O)N(CC(=O)O)CC(=O)O)c(C)c6C)s5)s4)s3)ccc21.CCn1c2ccccc2c2cc(-c3cc(C)c(-c4cc(C)c(-c5cc6c(s5)-c5sc(/C=C(\C#N)C(=O)N(CC(=O)O)CC(=O)O)cc5C6(C)C)s4)s3)ccc21.CCn1c2ccccc2c2cc(-c3cc(C)c(-c4cc(C)c(-c5cc6c(s5)-c5sc(/C=C(\C#N)C(=O)N(CC(=O)O)CC(=O)O)cc5[Si]6(C)C)s4)s3)ccc21.
What is the InChIKey of 4-[[6-[bis(carboxymethyl)amino]-6-oxohexyl]-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]benzoic acid;2-[carboxymethyl-[(E)-2-cyano-3-[10-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[10-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;4-[4-(5-carboxypentoxy)-N-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]anilino]benzoic acid?
The InChIKey is GUEUNROTKXTGIN-KOBNSYJQSA-N. The full InChI is InChI=1S/C57H49N3O6S4.C55H50N4O8S4.C43H35N3O5S4.C43H37N3O5S4.C42H35N3O5S4Si/c1-6-59-45-13-10-9-12-43(45)44-30-38(17-24-46(44)59)48-27-34(3)54(68-48)50-29-36(5)55(70-50)51-28-35(4)53(69-51)49-26-33(2)47(67-49)31-39(32-58)56(63)60(40-18-15-37(16-19-40)57(64)65)41-20-22-42(23-21-41)66-25-11-7-8-14-52(61)62;1-6-58-41-13-10-9-12-39(41)40-26-36(17-20-42(40)58)44-23-32(3)52(69-44)46-25-34(5)53(71-46)47-24-33(4)51(70-47)45-22-31(2)43(68-45)27-37(28-56)54(65)59(38-18-15-35(16-19-38)55(66)67)21-11-7-8-14-48(60)57(29-49(61)62)30-50(63)64;1-6-46-31-10-8-7-9-27(31)28-16-24(11-12-32(28)46)33-13-22(2)38(53-33)34-14-23(3)39(54-34)35-18-30-41(55-35)40-29(43(30,4)5)17-26(52-40)15-25(19-44)42(51)45(20-36(47)48)21-37(49)50;1-7-46-31-11-9-8-10-29(31)30-17-27(12-13-32(30)46)34-14-22(2)39(53-34)35-15-23(3)40(54-35)36-16-24(4)41(55-36)42-26(6)25(5)33(52-42)18-28(19-44)43(51)45(20-37(47)48)21-38(49)50;1-6-45-29-10-8-7-9-27(29)28-16-24(11-12-30(28)45)31-13-22(2)38(52-31)32-14-23(3)39(53-32)33-18-35-41(54-33)40-34(55(35,4)5)17-26(51-40)15-25(19-43)42(50)44(20-36(46)47)21-37(48)49/h9-10,12-13,15-24,26-31H,6-8,11,14,25H2,1-5H3,(H,61,62)(H,64,65);9-10,12-13,15-20,22-27H,6-8,11,14,21,29-30H2,1-5H3,(H,61,62)(H,63,64)(H,66,67);7-18H,6,20-21H2,1-5H3,(H,47,48)(H,49,50);8-18H,7,20-21H2,1-6H3,(H,47,48)(H,49,50);7-18H,6,20-21H2,1-5H3,(H,46,47)(H,48,49)/b39-31+;37-27+;25-15+;28-18+;25-15+.
What are the key properties of 4-[[6-[bis(carboxymethyl)amino]-6-oxohexyl]-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]benzoic acid;2-[carboxymethyl-[(E)-2-cyano-3-[10-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[10-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;4-[4-(5-carboxypentoxy)-N-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]anilino]benzoic acid?
4-[[6-[bis(carboxymethyl)amino]-6-oxohexyl]-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]benzoic acid;2-[carboxymethyl-[(E)-2-cyano-3-[10-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[10-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;4-[4-(5-carboxypentoxy)-N-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]anilino]benzoic acid has a molecular weight of 4447.80 g/mol, XLogP of 60.57, 67 rotatable bonds, 11 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[bis(carboxymethyl)amino]-6-oxohexyl]-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]benzoic acid;2-[carboxymethyl-[(E)-2-cyano-3-[10-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[10-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;4-[4-(5-carboxypentoxy)-N-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]anilino]benzoic acid is sourced from PubChem (CID 158367406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).