2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]phenyl]-2-methylpropanoic acid;2-[4-[(5-isocyanofuran-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]-2-methylpropanoic acid;2-[4-[(5-isocyano-1H-imidazole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]-2-methylpropanoic acid;4-isocyano-N-[4-[2-(2-methoxyethylamino)propan-2-yl]-2-(4-methylpiperidin-1-yl)phenyl]-1H-pyrrole-2-carboxamide;2-[4-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]-2-methylpropanoic acid

C113H136N20O15 — CID 160665955

About 2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]phenyl]-2-methylpropanoic acid;2-[4-[(5-isocyanofuran-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]-2-methylpropanoic acid;2-[4-[(5-isocyano-1H-imidazole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]-2-methylpropanoic acid;4-isocyano-N-[4-[2-(2-methoxyethylamino)propan-2-yl]-2-(4-methylpiperidin-1-yl)phenyl]-1H-pyrrole-2-carboxamide;2-[4-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]-2-methylpropanoic acid

2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]phenyl]-2-methylpropanoic acid;2-[4-[(5-isocyanofuran-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]-2-methylpropanoic acid;2-[4-[(5-isocyano-1H-imidazole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]-2-methylpropanoic acid;4-isocyano-N-[4-[2-(2-methoxyethylamino)propan-2-yl]-2-(4-methylpiperidin-1-yl)phenyl]-1H-pyrrole-2-carboxamide;2-[4-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]-2-methylpropanoic acid (PubChem CID 160665955) has the molecular formula C113H136N20O15 and a molecular weight of 2014.46 g/mol. Its IUPAC name is 2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]phenyl]-2-methylpropanoic acid;2-[4-[(5-isocyanofuran-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]-2-methylpropanoic acid;2-[4-[(5-isocyano-1H-imidazole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]-2-methylpropanoic acid;4-isocyano-N-[4-[2-(2-methoxyethylamino)propan-2-yl]-2-(4-methylpiperidin-1-yl)phenyl]-1H-pyrrole-2-carboxamide;2-[4-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]phenyl]-2-methylpropanoic acid;2-[4-[(5-isocyanofuran-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]-2-methylpropanoic acid;2-[4-[(5-isocyano-1H-imidazole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]-2-methylpropanoic acid;4-isocyano-N-[4-[2-(2-methoxyethylamino)propan-2-yl]-2-(4-methylpiperidin-1-yl)phenyl]-1H-pyrrole-2-carboxamide;2-[4-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]-2-methylpropanoic acid
• PubChem CID: 160665955
• Molecular Formula: C113H136N20O15
• Molecular Weight: 2014.46 g/mol
• Exact Mass: 2013.05
• IUPAC Name: 2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]phenyl]-2-methylpropanoic acid;2-[4-[(5-isocyanofuran-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]-2-methylpropanoic acid;2-[4-[(5-isocyano-1H-imidazole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]-2-methylpropanoic acid;4-isocyano-N-[4-[2-(2-methoxyethylamino)propan-2-yl]-2-(4-methylpiperidin-1-yl)phenyl]-1H-pyrrole-2-carboxamide;2-[4-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]-2-methylpropanoic acid
• SMILES: [C-]#[N+]c1c[nH]c(C(=O)Nc2ccc(C(C)(C)C(=O)O)cc2C2=CCC(C)(C)CC2)c1.[C-]#[N+]c1c[nH]c(C(=O)Nc2ccc(C(C)(C)C(=O)O)cc2N2CCC(C)CC2)c1.[C-]#[N+]c1c[nH]c(C(=O)Nc2ccc(C(C)(C)NCCOC)cc2N2CCC(C)CC2)c1.[C-]#[N+]c1ccc(C(=O)Nc2ccc(C(C)(C)C(=O)O)cc2N2CCC(C)CC2)o1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C(C)(C)C(=O)O)cc2N2CCC(C)CC2)[nH]1
• InChI: InChI=1S/C24H33N5O2.C24H27N3O3.C22H26N4O3.C22H25N3O4.C21H25N5O3/c1-17-8-11-29(12-9-17)22-14-18(24(2,3)27-10-13-31-5)6-7-20(22)28-23(30)21-15-19(25-4)16-26-21;1-23(2)10-8-15(9-11-23)18-12-16(24(3,4)22(29)30)6-7-19(18)27-21(28)20-13-17(25-5)14-26-20;1-14-7-9-26(10-8-14)19-11-15(22(2,3)21(28)29)5-6-17(19)25-20(27)18-12-16(23-4)13-24-18;1-14-9-11-25(12-10-14)17-13-15(22(2,3)21(27)28)5-6-16(17)24-20(26)18-7-8-19(23-4)29-18;1-13-7-9-26(10-8-13)16-11-14(21(2,3)20(28)29)5-6-15(16)24-19(27)18-23-12-17(22-4)25-18/h6-7,14-17,26-27H,8-13H2,1-3,5H3,(H,28,30);6-8,12-14,26H,9-11H2,1-4H3,(H,27,28)(H,29,30);5-6,11-14,24H,7-10H2,1-3H3,(H,25,27)(H,28,29);5-8,13-14H,9-12H2,1-3H3,(H,24,26)(H,27,28);5-6,11-13H,7-10H2,1-3H3,(H,23,25)(H,24,27)(H,28,29)
• InChIKey: RMHKQDONZONQBK-UHFFFAOYSA-N
• XLogP: 23.21
• TPSA: 439.91 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2014.46
LogP ≤ 5	23.21
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]phenyl]-2-methylpropanoic acid;2-[4-[(5-isocyanofuran-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]-2-methylpropanoic acid;2-[4-[(5-isocyano-1H-imidazole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]-2-methylpropanoic acid;4-isocyano-N-[4-[2-(2-methoxyethylamino)propan-2-yl]-2-(4-methylpiperidin-1-yl)phenyl]-1H-pyrrole-2-carboxamide;2-[4-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]-2-methylpropanoic acid?

The IUPAC name of 2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]phenyl]-2-methylpropanoic acid;2-[4-[(5-isocyanofuran-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]-2-methylpropanoic acid;2-[4-[(5-isocyano-1H-imidazole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]-2-methylpropanoic acid;4-isocyano-N-[4-[2-(2-methoxyethylamino)propan-2-yl]-2-(4-methylpiperidin-1-yl)phenyl]-1H-pyrrole-2-carboxamide;2-[4-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]-2-methylpropanoic acid (CID 160665955) is 2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]phenyl]-2-methylpropanoic acid;2-[4-[(5-isocyanofuran-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]-2-methylpropanoic acid;2-[4-[(5-isocyano-1H-imidazole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]-2-methylpropanoic acid;4-isocyano-N-[4-[2-(2-methoxyethylamino)propan-2-yl]-2-(4-methylpiperidin-1-yl)phenyl]-1H-pyrrole-2-carboxamide;2-[4-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]phenyl]-2-methylpropanoic acid;2-[4-[(5-isocyanofuran-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]-2-methylpropanoic acid;2-[4-[(5-isocyano-1H-imidazole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]-2-methylpropanoic acid;4-isocyano-N-[4-[2-(2-methoxyethylamino)propan-2-yl]-2-(4-methylpiperidin-1-yl)phenyl]-1H-pyrrole-2-carboxamide;2-[4-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]-2-methylpropanoic acid?

The canonical SMILES for 2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]phenyl]-2-methylpropanoic acid;2-[4-[(5-isocyanofuran-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]-2-methylpropanoic acid;2-[4-[(5-isocyano-1H-imidazole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]-2-methylpropanoic acid;4-isocyano-N-[4-[2-(2-methoxyethylamino)propan-2-yl]-2-(4-methylpiperidin-1-yl)phenyl]-1H-pyrrole-2-carboxamide;2-[4-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]-2-methylpropanoic acid is [C-]#[N+]c1c[nH]c(C(=O)Nc2ccc(C(C)(C)C(=O)O)cc2C2=CCC(C)(C)CC2)c1.[C-]#[N+]c1c[nH]c(C(=O)Nc2ccc(C(C)(C)C(=O)O)cc2N2CCC(C)CC2)c1.[C-]#[N+]c1c[nH]c(C(=O)Nc2ccc(C(C)(C)NCCOC)cc2N2CCC(C)CC2)c1.[C-]#[N+]c1ccc(C(=O)Nc2ccc(C(C)(C)C(=O)O)cc2N2CCC(C)CC2)o1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C(C)(C)C(=O)O)cc2N2CCC(C)CC2)[nH]1.

What is the InChIKey of 2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]phenyl]-2-methylpropanoic acid;2-[4-[(5-isocyanofuran-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]-2-methylpropanoic acid;2-[4-[(5-isocyano-1H-imidazole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]-2-methylpropanoic acid;4-isocyano-N-[4-[2-(2-methoxyethylamino)propan-2-yl]-2-(4-methylpiperidin-1-yl)phenyl]-1H-pyrrole-2-carboxamide;2-[4-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]-2-methylpropanoic acid?

The InChIKey is RMHKQDONZONQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O2.C24H27N3O3.C22H26N4O3.C22H25N3O4.C21H25N5O3/c1-17-8-11-29(12-9-17)22-14-18(24(2,3)27-10-13-31-5)6-7-20(22)28-23(30)21-15-19(25-4)16-26-21;1-23(2)10-8-15(9-11-23)18-12-16(24(3,4)22(29)30)6-7-19(18)27-21(28)20-13-17(25-5)14-26-20;1-14-7-9-26(10-8-14)19-11-15(22(2,3)21(28)29)5-6-17(19)25-20(27)18-12-16(23-4)13-24-18;1-14-9-11-25(12-10-14)17-13-15(22(2,3)21(27)28)5-6-16(17)24-20(26)18-7-8-19(23-4)29-18;1-13-7-9-26(10-8-13)16-11-14(21(2,3)20(28)29)5-6-15(16)24-19(27)18-23-12-17(22-4)25-18/h6-7,14-17,26-27H,8-13H2,1-3,5H3,(H,28,30);6-8,12-14,26H,9-11H2,1-4H3,(H,27,28)(H,29,30);5-6,11-14,24H,7-10H2,1-3H3,(H,25,27)(H,28,29);5-8,13-14H,9-12H2,1-3H3,(H,24,26)(H,27,28);5-6,11-13H,7-10H2,1-3H3,(H,23,25)(H,24,27)(H,28,29).

What are the key properties of 2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]phenyl]-2-methylpropanoic acid;2-[4-[(5-isocyanofuran-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]-2-methylpropanoic acid;2-[4-[(5-isocyano-1H-imidazole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]-2-methylpropanoic acid;4-isocyano-N-[4-[2-(2-methoxyethylamino)propan-2-yl]-2-(4-methylpiperidin-1-yl)phenyl]-1H-pyrrole-2-carboxamide;2-[4-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]-2-methylpropanoic acid?

2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]phenyl]-2-methylpropanoic acid;2-[4-[(5-isocyanofuran-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]-2-methylpropanoic acid;2-[4-[(5-isocyano-1H-imidazole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]-2-methylpropanoic acid;4-isocyano-N-[4-[2-(2-methoxyethylamino)propan-2-yl]-2-(4-methylpiperidin-1-yl)phenyl]-1H-pyrrole-2-carboxamide;2-[4-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]-2-methylpropanoic acid has a molecular weight of 2014.46 g/mol, XLogP of 23.21, 28 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]phenyl]-2-methylpropanoic acid;2-[4-[(5-isocyanofuran-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]-2-methylpropanoic acid;2-[4-[(5-isocyano-1H-imidazole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]-2-methylpropanoic acid;4-isocyano-N-[4-[2-(2-methoxyethylamino)propan-2-yl]-2-(4-methylpiperidin-1-yl)phenyl]-1H-pyrrole-2-carboxamide;2-[4-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 160665955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).