2-[carboxymethyl-[5-[[(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoyl]amino]pentyl]amino]acetic acid;2-[carboxymethyl-[(E)-9-cyano-10-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-8-oxodec-9-enoyl]amino]acetic acid;2-[carboxymethyl-[6-[[(Z)-3-[5-[5-[7-(diethylamino)-2-oxochromen-3-yl]thiophen-2-yl]-3-methylthiophen-2-yl]-2-isocyanoprop-2-enoyl]amino]hexanoyl]amino]acetic acid;2-[carboxymethyl-[6-[[3-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-2-isocyanopropanoyl]amino]hexanoyl]amino]acetic acid

C152H157N15O25S5 — CID 158367104

About 2-[carboxymethyl-[5-[[(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoyl]amino]pentyl]amino]acetic acid;2-[carboxymethyl-[(E)-9-cyano-10-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-8-oxodec-9-enoyl]amino]acetic acid;2-[carboxymethyl-[6-[[(Z)-3-[5-[5-[7-(diethylamino)-2-oxochromen-3-yl]thiophen-2-yl]-3-methylthiophen-2-yl]-2-isocyanoprop-2-enoyl]amino]hexanoyl]amino]acetic acid;2-[carboxymethyl-[6-[[3-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-2-isocyanopropanoyl]amino]hexanoyl]amino]acetic acid

2-[carboxymethyl-[5-[[(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoyl]amino]pentyl]amino]acetic acid;2-[carboxymethyl-[(E)-9-cyano-10-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-8-oxodec-9-enoyl]amino]acetic acid;2-[carboxymethyl-[6-[[(Z)-3-[5-[5-[7-(diethylamino)-2-oxochromen-3-yl]thiophen-2-yl]-3-methylthiophen-2-yl]-2-isocyanoprop-2-enoyl]amino]hexanoyl]amino]acetic acid;2-[carboxymethyl-[6-[[3-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-2-isocyanopropanoyl]amino]hexanoyl]amino]acetic acid (PubChem CID 158367104) has the molecular formula C152H157N15O25S5 and a molecular weight of 2754.34 g/mol. Its IUPAC name is 2-[carboxymethyl-[5-[[(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoyl]amino]pentyl]amino]acetic acid;2-[carboxymethyl-[(E)-9-cyano-10-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-8-oxodec-9-enoyl]amino]acetic acid;2-[carboxymethyl-[6-[[(Z)-3-[5-[5-[7-(diethylamino)-2-oxochromen-3-yl]thiophen-2-yl]-3-methylthiophen-2-yl]-2-isocyanoprop-2-enoyl]amino]hexanoyl]amino]acetic acid;2-[carboxymethyl-[6-[[3-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-2-isocyanopropanoyl]amino]hexanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[carboxymethyl-[5-[[(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoyl]amino]pentyl]amino]acetic acid;2-[carboxymethyl-[(E)-9-cyano-10-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-8-oxodec-9-enoyl]amino]acetic acid;2-[carboxymethyl-[6-[[(Z)-3-[5-[5-[7-(diethylamino)-2-oxochromen-3-yl]thiophen-2-yl]-3-methylthiophen-2-yl]-2-isocyanoprop-2-enoyl]amino]hexanoyl]amino]acetic acid;2-[carboxymethyl-[6-[[3-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-2-isocyanopropanoyl]amino]hexanoyl]amino]acetic acid
• PubChem CID: 158367104
• Molecular Formula: C152H157N15O25S5
• Molecular Weight: 2754.34 g/mol
• Exact Mass: 2752.01
• IUPAC Name: 2-[carboxymethyl-[5-[[(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoyl]amino]pentyl]amino]acetic acid;2-[carboxymethyl-[(E)-9-cyano-10-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-8-oxodec-9-enoyl]amino]acetic acid;2-[carboxymethyl-[6-[[(Z)-3-[5-[5-[7-(diethylamino)-2-oxochromen-3-yl]thiophen-2-yl]-3-methylthiophen-2-yl]-2-isocyanoprop-2-enoyl]amino]hexanoyl]amino]acetic acid;2-[carboxymethyl-[6-[[3-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-2-isocyanopropanoyl]amino]hexanoyl]amino]acetic acid
• SMILES: CCn1c2ccccc2c2cc(-c3cc(C)c(/C=C(\C#N)C(=O)CCCCCCC(=O)N(CC(=O)O)CC(=O)O)s3)ccc21.N#C/C(=C\c1ccc2c(c1)C1CCCC1N2c1ccc(C=C(c2ccccc2)c2ccccc2)cc1)C(=O)NCCCCCN(CC(=O)O)CC(=O)O.[C-]#[N+]/C(=C\c1sc(-c2ccc(-c3cc4ccc(N(CC)CC)cc4oc3=O)s2)cc1C)C(=O)NCCCCCC(=O)N(CC(=O)O)CC(=O)O.[C-]#[N+]C(Cc1sc(-c2sc(-c3ccc4c(c3)c3ccccc3n4CC)cc2C)cc1C)C(=O)NCCCCCC(=O)N(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C44H44N4O5.C38H40N4O6S2.C36H38N4O8S2.C34H35N3O6S/c45-28-35(44(53)46-23-8-3-9-24-47(29-42(49)50)30-43(51)52)25-32-19-22-41-39(27-32)37-15-10-16-40(37)48(41)36-20-17-31(18-21-36)26-38(33-11-4-1-5-12-33)34-13-6-2-7-14-34;1-5-42-29-12-9-8-11-26(29)27-19-25(14-15-30(27)42)32-18-24(3)37(50-32)33-17-23(2)31(49-33)20-28(39-4)38(48)40-16-10-6-7-13-34(43)41(21-35(44)45)22-36(46)47;1-5-39(6-2)24-12-11-23-17-25(36(47)48-27(23)18-24)28-13-14-29(49-28)31-16-22(3)30(50-31)19-26(37-4)35(46)38-15-9-7-8-10-32(41)40(20-33(42)43)21-34(44)45;1-3-37-27-11-9-8-10-25(27)26-17-23(14-15-28(26)37)31-16-22(2)30(44-31)18-24(19-35)29(38)12-6-4-5-7-13-32(39)36(20-33(40)41)21-34(42)43/h1-2,4-7,11-14,17-22,25-27,37,40H,3,8-10,15-16,23-24,29-30H2,(H,46,53)(H,49,50)(H,51,52);8-9,11-12,14-15,17-19,28H,5-7,10,13,16,20-22H2,1-3H3,(H,40,48)(H,44,45)(H,46,47);11-14,16-19H,5-10,15,20-21H2,1-3H3,(H,38,46)(H,42,43)(H,44,45);8-11,14-18H,3-7,12-13,20-21H2,1-2H3,(H,40,41)(H,42,43)/b35-25+;;26-19-;24-18+
• InChIKey: GUDXHKPZSRJZPF-NKQJQQFWSA-N
• XLogP: 28.13
• TPSA: 569.79 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 29
• Rotatable Bonds: 64
• Heavy Atoms: 197
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2754.34
LogP ≤ 5	28.13
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[5-[[(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoyl]amino]pentyl]amino]acetic acid;2-[carboxymethyl-[(E)-9-cyano-10-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-8-oxodec-9-enoyl]amino]acetic acid;2-[carboxymethyl-[6-[[(Z)-3-[5-[5-[7-(diethylamino)-2-oxochromen-3-yl]thiophen-2-yl]-3-methylthiophen-2-yl]-2-isocyanoprop-2-enoyl]amino]hexanoyl]amino]acetic acid;2-[carboxymethyl-[6-[[3-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-2-isocyanopropanoyl]amino]hexanoyl]amino]acetic acid?

The IUPAC name of 2-[carboxymethyl-[5-[[(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoyl]amino]pentyl]amino]acetic acid;2-[carboxymethyl-[(E)-9-cyano-10-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-8-oxodec-9-enoyl]amino]acetic acid;2-[carboxymethyl-[6-[[(Z)-3-[5-[5-[7-(diethylamino)-2-oxochromen-3-yl]thiophen-2-yl]-3-methylthiophen-2-yl]-2-isocyanoprop-2-enoyl]amino]hexanoyl]amino]acetic acid;2-[carboxymethyl-[6-[[3-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-2-isocyanopropanoyl]amino]hexanoyl]amino]acetic acid (CID 158367104) is 2-[carboxymethyl-[5-[[(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoyl]amino]pentyl]amino]acetic acid;2-[carboxymethyl-[(E)-9-cyano-10-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-8-oxodec-9-enoyl]amino]acetic acid;2-[carboxymethyl-[6-[[(Z)-3-[5-[5-[7-(diethylamino)-2-oxochromen-3-yl]thiophen-2-yl]-3-methylthiophen-2-yl]-2-isocyanoprop-2-enoyl]amino]hexanoyl]amino]acetic acid;2-[carboxymethyl-[6-[[3-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-2-isocyanopropanoyl]amino]hexanoyl]amino]acetic acid.

What is the SMILES notation for 2-[carboxymethyl-[5-[[(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoyl]amino]pentyl]amino]acetic acid;2-[carboxymethyl-[(E)-9-cyano-10-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-8-oxodec-9-enoyl]amino]acetic acid;2-[carboxymethyl-[6-[[(Z)-3-[5-[5-[7-(diethylamino)-2-oxochromen-3-yl]thiophen-2-yl]-3-methylthiophen-2-yl]-2-isocyanoprop-2-enoyl]amino]hexanoyl]amino]acetic acid;2-[carboxymethyl-[6-[[3-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-2-isocyanopropanoyl]amino]hexanoyl]amino]acetic acid?

The canonical SMILES for 2-[carboxymethyl-[5-[[(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoyl]amino]pentyl]amino]acetic acid;2-[carboxymethyl-[(E)-9-cyano-10-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-8-oxodec-9-enoyl]amino]acetic acid;2-[carboxymethyl-[6-[[(Z)-3-[5-[5-[7-(diethylamino)-2-oxochromen-3-yl]thiophen-2-yl]-3-methylthiophen-2-yl]-2-isocyanoprop-2-enoyl]amino]hexanoyl]amino]acetic acid;2-[carboxymethyl-[6-[[3-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-2-isocyanopropanoyl]amino]hexanoyl]amino]acetic acid is CCn1c2ccccc2c2cc(-c3cc(C)c(/C=C(\C#N)C(=O)CCCCCCC(=O)N(CC(=O)O)CC(=O)O)s3)ccc21.N#C/C(=C\c1ccc2c(c1)C1CCCC1N2c1ccc(C=C(c2ccccc2)c2ccccc2)cc1)C(=O)NCCCCCN(CC(=O)O)CC(=O)O.[C-]#[N+]/C(=C\c1sc(-c2ccc(-c3cc4ccc(N(CC)CC)cc4oc3=O)s2)cc1C)C(=O)NCCCCCC(=O)N(CC(=O)O)CC(=O)O.[C-]#[N+]C(Cc1sc(-c2sc(-c3ccc4c(c3)c3ccccc3n4CC)cc2C)cc1C)C(=O)NCCCCCC(=O)N(CC(=O)O)CC(=O)O.

What is the InChIKey of 2-[carboxymethyl-[5-[[(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoyl]amino]pentyl]amino]acetic acid;2-[carboxymethyl-[(E)-9-cyano-10-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-8-oxodec-9-enoyl]amino]acetic acid;2-[carboxymethyl-[6-[[(Z)-3-[5-[5-[7-(diethylamino)-2-oxochromen-3-yl]thiophen-2-yl]-3-methylthiophen-2-yl]-2-isocyanoprop-2-enoyl]amino]hexanoyl]amino]acetic acid;2-[carboxymethyl-[6-[[3-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-2-isocyanopropanoyl]amino]hexanoyl]amino]acetic acid?

The InChIKey is GUDXHKPZSRJZPF-NKQJQQFWSA-N. The full InChI is InChI=1S/C44H44N4O5.C38H40N4O6S2.C36H38N4O8S2.C34H35N3O6S/c45-28-35(44(53)46-23-8-3-9-24-47(29-42(49)50)30-43(51)52)25-32-19-22-41-39(27-32)37-15-10-16-40(37)48(41)36-20-17-31(18-21-36)26-38(33-11-4-1-5-12-33)34-13-6-2-7-14-34;1-5-42-29-12-9-8-11-26(29)27-19-25(14-15-30(27)42)32-18-24(3)37(50-32)33-17-23(2)31(49-33)20-28(39-4)38(48)40-16-10-6-7-13-34(43)41(21-35(44)45)22-36(46)47;1-5-39(6-2)24-12-11-23-17-25(36(47)48-27(23)18-24)28-13-14-29(49-28)31-16-22(3)30(50-31)19-26(37-4)35(46)38-15-9-7-8-10-32(41)40(20-33(42)43)21-34(44)45;1-3-37-27-11-9-8-10-25(27)26-17-23(14-15-28(26)37)31-16-22(2)30(44-31)18-24(19-35)29(38)12-6-4-5-7-13-32(39)36(20-33(40)41)21-34(42)43/h1-2,4-7,11-14,17-22,25-27,37,40H,3,8-10,15-16,23-24,29-30H2,(H,46,53)(H,49,50)(H,51,52);8-9,11-12,14-15,17-19,28H,5-7,10,13,16,20-22H2,1-3H3,(H,40,48)(H,44,45)(H,46,47);11-14,16-19H,5-10,15,20-21H2,1-3H3,(H,38,46)(H,42,43)(H,44,45);8-11,14-18H,3-7,12-13,20-21H2,1-2H3,(H,40,41)(H,42,43)/b35-25+;;26-19-;24-18+.

What are the key properties of 2-[carboxymethyl-[5-[[(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoyl]amino]pentyl]amino]acetic acid;2-[carboxymethyl-[(E)-9-cyano-10-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-8-oxodec-9-enoyl]amino]acetic acid;2-[carboxymethyl-[6-[[(Z)-3-[5-[5-[7-(diethylamino)-2-oxochromen-3-yl]thiophen-2-yl]-3-methylthiophen-2-yl]-2-isocyanoprop-2-enoyl]amino]hexanoyl]amino]acetic acid;2-[carboxymethyl-[6-[[3-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-2-isocyanopropanoyl]amino]hexanoyl]amino]acetic acid?

2-[carboxymethyl-[5-[[(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoyl]amino]pentyl]amino]acetic acid;2-[carboxymethyl-[(E)-9-cyano-10-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-8-oxodec-9-enoyl]amino]acetic acid;2-[carboxymethyl-[6-[[(Z)-3-[5-[5-[7-(diethylamino)-2-oxochromen-3-yl]thiophen-2-yl]-3-methylthiophen-2-yl]-2-isocyanoprop-2-enoyl]amino]hexanoyl]amino]acetic acid;2-[carboxymethyl-[6-[[3-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-2-isocyanopropanoyl]amino]hexanoyl]amino]acetic acid has a molecular weight of 2754.34 g/mol, XLogP of 28.13, 64 rotatable bonds, 11 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[carboxymethyl-[5-[[(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoyl]amino]pentyl]amino]acetic acid;2-[carboxymethyl-[(E)-9-cyano-10-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-8-oxodec-9-enoyl]amino]acetic acid;2-[carboxymethyl-[6-[[(Z)-3-[5-[5-[7-(diethylamino)-2-oxochromen-3-yl]thiophen-2-yl]-3-methylthiophen-2-yl]-2-isocyanoprop-2-enoyl]amino]hexanoyl]amino]acetic acid;2-[carboxymethyl-[6-[[3-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-2-isocyanopropanoyl]amino]hexanoyl]amino]acetic acid is sourced from PubChem (CID 158367104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).