2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-[5-[5-[4-(N-ethylanilino)phenyl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-4-formyloxythiophen-2-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;4-[5-carboxypentyl-[(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-[2-cyanoethyl-[(E)-3-[5-[5-[5-[5-[4-(N-ethylanilino)phenyl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;2-[cyanomethyl-[(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]acetic acid

C245H209N19O28S20 — CID 158623482

IUPAC2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-[5-[5-[4-(N-ethylanilino)phenyl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-4-formyloxythiophen-2-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;4-[5-carboxypentyl-[(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-[2-cyanoethyl-[(E)-3-[5-[5-[5-[5-[4-(N-ethylanilino)phenyl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;2-[cyanomethyl-[(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]acetic acid
SMILESCCN(c1ccccc1)c1ccc(-c2cc(C)c(-c3cc(C)c(-c4cc(C)c(-c5cc(C)c(/C=C(\C#N)C(=O)N(CC(=O)O)CC(=O)O)s5)s4)s3)s2)cc1.CCN(c1ccccc1)c1ccc(-c2cc(C)c(-c3cc(C)c(-c4cc(C)c(-c5cc(C)c(/C=C/C(=O)N(CCC#N)CC(=O)O)s5)s4)s3)s2)cc1.CCn1c2ccccc2c2cc(-c3cc(C)c(-c4cc(C)c(-c5cc(C)c(-c6cc(C)c(/C=C(\C#N)C(=O)N(CCCCCC(=O)O)c7ccc(C(=O)O)cc7)s6)s5)s4)s3)ccc21.CCn1c2ccccc2c2cc(-c3cc(C)c(-c4cc(C)c(/C=C(\C#N)C(=O)N(CC(=O)O)CC(=O)O)s4)s3)ccc21.CCn1c2ccccc2c2cc(-c3cc(C)c(-c4sc(/C=C(\C#N)C(=O)N(CC(=O)O)CC(=O)O)cc4OC=O)s3)ccc21.Cc1cc(-c2sc(-c3sc(-c4sc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc4C)cc3C)cc2C)sc1/C=C(\C#N)C(=O)N(CC#N)CC(=O)O
InChIInChI=1S/C51H45N3O5S4.C46H36N4O3S4.C42H37N3O5S4.C42H39N3O3S4.C32H25N3O7S2.C32H27N3O5S2/c1-6-53-39-13-10-9-12-37(39)38-26-34(17-20-40(38)53)42-23-30(3)48(61-42)44-25-32(5)49(63-44)45-24-31(4)47(62-45)43-22-29(2)41(60-43)27-35(28-52)50(57)54(21-11-7-8-14-46(55)56)36-18-15-33(16-19-36)51(58)59;1-28-21-39(54-37(28)25-33(26-48)46(53)49(20-19-47)27-42(51)52)43-30(3)23-41(56-43)45-31(4)24-40(57-45)44-29(2)22-38(55-44)32-15-17-36(18-16-32)50(34-11-7-5-8-12-34)35-13-9-6-10-14-35;1-6-45(30-10-8-7-9-11-30)31-14-12-28(13-15-31)33-17-25(3)40(52-33)35-19-27(5)41(54-35)36-18-26(4)39(53-36)34-16-24(2)32(51-34)20-29(21-43)42(50)44(22-37(46)47)23-38(48)49;1-6-45(31-11-8-7-9-12-31)32-15-13-30(14-16-32)34-22-27(3)41(50-34)36-24-29(5)42(52-36)37-23-28(4)40(51-37)35-21-26(2)33(49-35)17-18-38(46)44(20-10-19-43)25-39(47)48;1-3-35-24-7-5-4-6-22(24)23-12-19(8-9-25(23)35)27-10-18(2)30(44-27)31-26(42-17-36)13-21(43-31)11-20(14-33)32(41)34(15-28(37)38)16-29(39)40;1-4-35-24-8-6-5-7-22(24)23-13-20(9-10-25(23)35)27-12-19(3)31(42-27)28-11-18(2)26(41-28)14-21(15-33)32(40)34(16-29(36)37)17-30(38)39/h9-10,12-13,15-20,22-27H,6-8,11,14,21H2,1-5H3,(H,55,56)(H,58,59);5-18,21-25H,20,27H2,1-4H3,(H,51,52);7-20H,6,22-23H2,1-5H3,(H,46,47)(H,48,49);7-9,11-18,21-24H,6,10,20,25H2,1-5H3,(H,47,48);4-13,17H,3,15-16H2,1-2H3,(H,37,38)(H,39,40);5-14H,4,16-17H2,1-3H3,(H,36,37)(H,38,39)/b35-27+;33-25+;29-20+;18-17+;20-11+;21-14+
InChIKeyHYHFDZSKNXHSEX-VPUNWQATSA-N
MW4508.81 g/mol
LogP62.44
Rot. Bonds73

About 2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-[5-[5-[4-(N-ethylanilino)phenyl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-4-formyloxythiophen-2-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;4-[5-carboxypentyl-[(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-[2-cyanoethyl-[(E)-3-[5-[5-[5-[5-[4-(N-ethylanilino)phenyl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;2-[cyanomethyl-[(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]acetic acid

2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-[5-[5-[4-(N-ethylanilino)phenyl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-4-formyloxythiophen-2-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;4-[5-carboxypentyl-[(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-[2-cyanoethyl-[(E)-3-[5-[5-[5-[5-[4-(N-ethylanilino)phenyl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;2-[cyanomethyl-[(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]acetic acid (PubChem CID 158623482) has the molecular formula C245H209N19O28S20 and a molecular weight of 4508.81 g/mol. Its IUPAC name is 2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-[5-[5-[4-(N-ethylanilino)phenyl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-4-formyloxythiophen-2-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;4-[5-carboxypentyl-[(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-[2-cyanoethyl-[(E)-3-[5-[5-[5-[5-[4-(N-ethylanilino)phenyl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;2-[cyanomethyl-[(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]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-[5-[5-[4-(N-ethylanilino)phenyl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-4-formyloxythiophen-2-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;4-[5-carboxypentyl-[(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-[2-cyanoethyl-[(E)-3-[5-[5-[5-[5-[4-(N-ethylanilino)phenyl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;2-[cyanomethyl-[(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]acetic acid
PubChem CID158623482
Molecular FormulaC245H209N19O28S20
Molecular Weight4508.81 g/mol
Exact Mass4503.99
IUPAC Name2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-[5-[5-[4-(N-ethylanilino)phenyl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-4-formyloxythiophen-2-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;4-[5-carboxypentyl-[(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-[2-cyanoethyl-[(E)-3-[5-[5-[5-[5-[4-(N-ethylanilino)phenyl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;2-[cyanomethyl-[(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]acetic acid
SMILESCCN(c1ccccc1)c1ccc(-c2cc(C)c(-c3cc(C)c(-c4cc(C)c(-c5cc(C)c(/C=C(\C#N)C(=O)N(CC(=O)O)CC(=O)O)s5)s4)s3)s2)cc1.CCN(c1ccccc1)c1ccc(-c2cc(C)c(-c3cc(C)c(-c4cc(C)c(-c5cc(C)c(/C=C/C(=O)N(CCC#N)CC(=O)O)s5)s4)s3)s2)cc1.CCn1c2ccccc2c2cc(-c3cc(C)c(-c4cc(C)c(-c5cc(C)c(-c6cc(C)c(/C=C(\C#N)C(=O)N(CCCCCC(=O)O)c7ccc(C(=O)O)cc7)s6)s5)s4)s3)ccc21.CCn1c2ccccc2c2cc(-c3cc(C)c(-c4cc(C)c(/C=C(\C#N)C(=O)N(CC(=O)O)CC(=O)O)s4)s3)ccc21.CCn1c2ccccc2c2cc(-c3cc(C)c(-c4sc(/C=C(\C#N)C(=O)N(CC(=O)O)CC(=O)O)cc4OC=O)s3)ccc21.Cc1cc(-c2sc(-c3sc(-c4sc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc4C)cc3C)cc2C)sc1/C=C(\C#N)C(=O)N(CC#N)CC(=O)O
InChIInChI=1S/C51H45N3O5S4.C46H36N4O3S4.C42H37N3O5S4.C42H39N3O3S4.C32H25N3O7S2.C32H27N3O5S2/c1-6-53-39-13-10-9-12-37(39)38-26-34(17-20-40(38)53)42-23-30(3)48(61-42)44-25-32(5)49(63-44)45-24-31(4)47(62-45)43-22-29(2)41(60-43)27-35(28-52)50(57)54(21-11-7-8-14-46(55)56)36-18-15-33(16-19-36)51(58)59;1-28-21-39(54-37(28)25-33(26-48)46(53)49(20-19-47)27-42(51)52)43-30(3)23-41(56-43)45-31(4)24-40(57-45)44-29(2)22-38(55-44)32-15-17-36(18-16-32)50(34-11-7-5-8-12-34)35-13-9-6-10-14-35;1-6-45(30-10-8-7-9-11-30)31-14-12-28(13-15-31)33-17-25(3)40(52-33)35-19-27(5)41(54-35)36-18-26(4)39(53-36)34-16-24(2)32(51-34)20-29(21-43)42(50)44(22-37(46)47)23-38(48)49;1-6-45(31-11-8-7-9-12-31)32-15-13-30(14-16-32)34-22-27(3)41(50-34)36-24-29(5)42(52-36)37-23-28(4)40(51-37)35-21-26(2)33(49-35)17-18-38(46)44(20-10-19-43)25-39(47)48;1-3-35-24-7-5-4-6-22(24)23-12-19(8-9-25(23)35)27-10-18(2)30(44-27)31-26(42-17-36)13-21(43-31)11-20(14-33)32(41)34(15-28(37)38)16-29(39)40;1-4-35-24-8-6-5-7-22(24)23-13-20(9-10-25(23)35)27-12-19(3)31(42-27)28-11-18(2)26(41-28)14-21(15-33)32(40)34(16-29(36)37)17-30(38)39/h9-10,12-13,15-20,22-27H,6-8,11,14,21H2,1-5H3,(H,55,56)(H,58,59);5-18,21-25H,20,27H2,1-4H3,(H,51,52);7-20H,6,22-23H2,1-5H3,(H,46,47)(H,48,49);7-9,11-18,21-24H,6,10,20,25H2,1-5H3,(H,47,48);4-13,17H,3,15-16H2,1-2H3,(H,37,38)(H,39,40);5-14H,4,16-17H2,1-3H3,(H,36,37)(H,38,39)/b35-27+;33-25+;29-20+;18-17+;20-11+;21-14+
InChIKeyHYHFDZSKNXHSEX-VPUNWQATSA-N
XLogP62.44
TPSA712.20 Ų
H-Bond Donors10
H-Bond Acceptors51
Rotatable Bonds73
Heavy Atoms312
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004508.81
LogP ≤ 562.44
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1051

Analyze 2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-[5-[5-[4-(N-ethylanilino)phenyl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-4-formyloxythiophen-2-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;4-[5-carboxypentyl-[(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-[2-cyanoethyl-[(E)-3-[5-[5-[5-[5-[4-(N-ethylanilino)phenyl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;2-[cyanomethyl-[(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]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-[5-[5-[4-(N-ethylanilino)phenyl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-4-formyloxythiophen-2-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;4-[5-carboxypentyl-[(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-[2-cyanoethyl-[(E)-3-[5-[5-[5-[5-[4-(N-ethylanilino)phenyl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;2-[cyanomethyl-[(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]acetic acid?
The IUPAC name of 2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-[5-[5-[4-(N-ethylanilino)phenyl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-4-formyloxythiophen-2-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;4-[5-carboxypentyl-[(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-[2-cyanoethyl-[(E)-3-[5-[5-[5-[5-[4-(N-ethylanilino)phenyl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;2-[cyanomethyl-[(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]acetic acid (CID 158623482) is 2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-[5-[5-[4-(N-ethylanilino)phenyl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-4-formyloxythiophen-2-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;4-[5-carboxypentyl-[(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-[2-cyanoethyl-[(E)-3-[5-[5-[5-[5-[4-(N-ethylanilino)phenyl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;2-[cyanomethyl-[(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]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-[5-[5-[4-(N-ethylanilino)phenyl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-4-formyloxythiophen-2-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;4-[5-carboxypentyl-[(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-[2-cyanoethyl-[(E)-3-[5-[5-[5-[5-[4-(N-ethylanilino)phenyl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;2-[cyanomethyl-[(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]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-[5-[5-[4-(N-ethylanilino)phenyl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-4-formyloxythiophen-2-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;4-[5-carboxypentyl-[(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-[2-cyanoethyl-[(E)-3-[5-[5-[5-[5-[4-(N-ethylanilino)phenyl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;2-[cyanomethyl-[(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]acetic acid is CCN(c1ccccc1)c1ccc(-c2cc(C)c(-c3cc(C)c(-c4cc(C)c(-c5cc(C)c(/C=C(\C#N)C(=O)N(CC(=O)O)CC(=O)O)s5)s4)s3)s2)cc1.CCN(c1ccccc1)c1ccc(-c2cc(C)c(-c3cc(C)c(-c4cc(C)c(-c5cc(C)c(/C=C/C(=O)N(CCC#N)CC(=O)O)s5)s4)s3)s2)cc1.CCn1c2ccccc2c2cc(-c3cc(C)c(-c4cc(C)c(-c5cc(C)c(-c6cc(C)c(/C=C(\C#N)C(=O)N(CCCCCC(=O)O)c7ccc(C(=O)O)cc7)s6)s5)s4)s3)ccc21.CCn1c2ccccc2c2cc(-c3cc(C)c(-c4cc(C)c(/C=C(\C#N)C(=O)N(CC(=O)O)CC(=O)O)s4)s3)ccc21.CCn1c2ccccc2c2cc(-c3cc(C)c(-c4sc(/C=C(\C#N)C(=O)N(CC(=O)O)CC(=O)O)cc4OC=O)s3)ccc21.Cc1cc(-c2sc(-c3sc(-c4sc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc4C)cc3C)cc2C)sc1/C=C(\C#N)C(=O)N(CC#N)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-[5-[5-[4-(N-ethylanilino)phenyl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-4-formyloxythiophen-2-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;4-[5-carboxypentyl-[(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-[2-cyanoethyl-[(E)-3-[5-[5-[5-[5-[4-(N-ethylanilino)phenyl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;2-[cyanomethyl-[(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]acetic acid?
The InChIKey is HYHFDZSKNXHSEX-VPUNWQATSA-N. The full InChI is InChI=1S/C51H45N3O5S4.C46H36N4O3S4.C42H37N3O5S4.C42H39N3O3S4.C32H25N3O7S2.C32H27N3O5S2/c1-6-53-39-13-10-9-12-37(39)38-26-34(17-20-40(38)53)42-23-30(3)48(61-42)44-25-32(5)49(63-44)45-24-31(4)47(62-45)43-22-29(2)41(60-43)27-35(28-52)50(57)54(21-11-7-8-14-46(55)56)36-18-15-33(16-19-36)51(58)59;1-28-21-39(54-37(28)25-33(26-48)46(53)49(20-19-47)27-42(51)52)43-30(3)23-41(56-43)45-31(4)24-40(57-45)44-29(2)22-38(55-44)32-15-17-36(18-16-32)50(34-11-7-5-8-12-34)35-13-9-6-10-14-35;1-6-45(30-10-8-7-9-11-30)31-14-12-28(13-15-31)33-17-25(3)40(52-33)35-19-27(5)41(54-35)36-18-26(4)39(53-36)34-16-24(2)32(51-34)20-29(21-43)42(50)44(22-37(46)47)23-38(48)49;1-6-45(31-11-8-7-9-12-31)32-15-13-30(14-16-32)34-22-27(3)41(50-34)36-24-29(5)42(52-36)37-23-28(4)40(51-37)35-21-26(2)33(49-35)17-18-38(46)44(20-10-19-43)25-39(47)48;1-3-35-24-7-5-4-6-22(24)23-12-19(8-9-25(23)35)27-10-18(2)30(44-27)31-26(42-17-36)13-21(43-31)11-20(14-33)32(41)34(15-28(37)38)16-29(39)40;1-4-35-24-8-6-5-7-22(24)23-13-20(9-10-25(23)35)27-12-19(3)31(42-27)28-11-18(2)26(41-28)14-21(15-33)32(40)34(16-29(36)37)17-30(38)39/h9-10,12-13,15-20,22-27H,6-8,11,14,21H2,1-5H3,(H,55,56)(H,58,59);5-18,21-25H,20,27H2,1-4H3,(H,51,52);7-20H,6,22-23H2,1-5H3,(H,46,47)(H,48,49);7-9,11-18,21-24H,6,10,20,25H2,1-5H3,(H,47,48);4-13,17H,3,15-16H2,1-2H3,(H,37,38)(H,39,40);5-14H,4,16-17H2,1-3H3,(H,36,37)(H,38,39)/b35-27+;33-25+;29-20+;18-17+;20-11+;21-14+.
What are the key properties of 2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-[5-[5-[4-(N-ethylanilino)phenyl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-4-formyloxythiophen-2-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;4-[5-carboxypentyl-[(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-[2-cyanoethyl-[(E)-3-[5-[5-[5-[5-[4-(N-ethylanilino)phenyl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;2-[cyanomethyl-[(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]acetic acid?
2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-[5-[5-[4-(N-ethylanilino)phenyl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-4-formyloxythiophen-2-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;4-[5-carboxypentyl-[(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-[2-cyanoethyl-[(E)-3-[5-[5-[5-[5-[4-(N-ethylanilino)phenyl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;2-[cyanomethyl-[(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]acetic acid has a molecular weight of 4508.81 g/mol, XLogP of 62.44, 73 rotatable bonds, 10 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-[5-[5-[4-(N-ethylanilino)phenyl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-4-formyloxythiophen-2-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;4-[5-carboxypentyl-[(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-[2-cyanoethyl-[(E)-3-[5-[5-[5-[5-[4-(N-ethylanilino)phenyl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;2-[cyanomethyl-[(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]acetic acid is sourced from PubChem (CID 158623482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).