(E)-2-[5-[[(3S,5R)-5-(2-ethoxy-1-hydroxyethyl)piperidin-3-yl]-(2-methylpropyl)carbamoyl]-3-(2-fluorophenyl)-4-(4-methoxybutyl)-1H-triazol-2-yl]but-2-enedioic acid

C31H46FN5O8 — CID 67320618

About (E)-2-[5-[[(3S,5R)-5-(2-ethoxy-1-hydroxyethyl)piperidin-3-yl]-(2-methylpropyl)carbamoyl]-3-(2-fluorophenyl)-4-(4-methoxybutyl)-1H-triazol-2-yl]but-2-enedioic acid

(E)-2-[5-[[(3S,5R)-5-(2-ethoxy-1-hydroxyethyl)piperidin-3-yl]-(2-methylpropyl)carbamoyl]-3-(2-fluorophenyl)-4-(4-methoxybutyl)-1H-triazol-2-yl]but-2-enedioic acid (PubChem CID 67320618) has the molecular formula C31H46FN5O8 and a molecular weight of 635.73 g/mol. Its IUPAC name is (E)-2-[5-[[(3S,5R)-5-(2-ethoxy-1-hydroxyethyl)piperidin-3-yl]-(2-methylpropyl)carbamoyl]-3-(2-fluorophenyl)-4-(4-methoxybutyl)-1H-triazol-2-yl]but-2-enedioic acid.

Molecular Properties

• Compound Name: (E)-2-[5-[[(3S,5R)-5-(2-ethoxy-1-hydroxyethyl)piperidin-3-yl]-(2-methylpropyl)carbamoyl]-3-(2-fluorophenyl)-4-(4-methoxybutyl)-1H-triazol-2-yl]but-2-enedioic acid
• PubChem CID: 67320618
• Molecular Formula: C31H46FN5O8
• Molecular Weight: 635.73 g/mol
• Exact Mass: 635.33
• IUPAC Name: (E)-2-[5-[[(3S,5R)-5-(2-ethoxy-1-hydroxyethyl)piperidin-3-yl]-(2-methylpropyl)carbamoyl]-3-(2-fluorophenyl)-4-(4-methoxybutyl)-1H-triazol-2-yl]but-2-enedioic acid
• SMILES: CCOCC(O)[C@H]1CNC[C@@H](N(CC(C)C)C(=O)C2=C(CCCCOC)N(c3ccccc3F)N(/C(=C/C(=O)O)C(=O)O)N2)C1
• InChI: InChI=1S/C31H46FN5O8/c1-5-45-19-27(38)21-14-22(17-33-16-21)35(18-20(2)3)30(41)29-25(12-8-9-13-44-4)36(24-11-7-6-10-23(24)32)37(34-29)26(31(42)43)15-28(39)40/h6-7,10-11,15,20-22,27,33-34,38H,5,8-9,12-14,16-19H2,1-4H3,(H,39,40)(H,42,43)/b26-15+/t21-,22+,27?/m1/s1
• InChIKey: TWUUKVUSFACZQZ-VOCXXUIESA-N
• XLogP: 2.31
• TPSA: 164.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.73
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-[5-[[(3S,5R)-5-(2-ethoxy-1-hydroxyethyl)piperidin-3-yl]-(2-methylpropyl)carbamoyl]-3-(2-fluorophenyl)-4-(4-methoxybutyl)-1H-triazol-2-yl]but-2-enedioic acid?

The IUPAC name of (E)-2-[5-[[(3S,5R)-5-(2-ethoxy-1-hydroxyethyl)piperidin-3-yl]-(2-methylpropyl)carbamoyl]-3-(2-fluorophenyl)-4-(4-methoxybutyl)-1H-triazol-2-yl]but-2-enedioic acid (CID 67320618) is (E)-2-[5-[[(3S,5R)-5-(2-ethoxy-1-hydroxyethyl)piperidin-3-yl]-(2-methylpropyl)carbamoyl]-3-(2-fluorophenyl)-4-(4-methoxybutyl)-1H-triazol-2-yl]but-2-enedioic acid.

What is the SMILES notation for (E)-2-[5-[[(3S,5R)-5-(2-ethoxy-1-hydroxyethyl)piperidin-3-yl]-(2-methylpropyl)carbamoyl]-3-(2-fluorophenyl)-4-(4-methoxybutyl)-1H-triazol-2-yl]but-2-enedioic acid?

The canonical SMILES for (E)-2-[5-[[(3S,5R)-5-(2-ethoxy-1-hydroxyethyl)piperidin-3-yl]-(2-methylpropyl)carbamoyl]-3-(2-fluorophenyl)-4-(4-methoxybutyl)-1H-triazol-2-yl]but-2-enedioic acid is CCOCC(O)[C@H]1CNC[C@@H](N(CC(C)C)C(=O)C2=C(CCCCOC)N(c3ccccc3F)N(/C(=C/C(=O)O)C(=O)O)N2)C1.

What is the InChIKey of (E)-2-[5-[[(3S,5R)-5-(2-ethoxy-1-hydroxyethyl)piperidin-3-yl]-(2-methylpropyl)carbamoyl]-3-(2-fluorophenyl)-4-(4-methoxybutyl)-1H-triazol-2-yl]but-2-enedioic acid?

The InChIKey is TWUUKVUSFACZQZ-VOCXXUIESA-N. The full InChI is InChI=1S/C31H46FN5O8/c1-5-45-19-27(38)21-14-22(17-33-16-21)35(18-20(2)3)30(41)29-25(12-8-9-13-44-4)36(24-11-7-6-10-23(24)32)37(34-29)26(31(42)43)15-28(39)40/h6-7,10-11,15,20-22,27,33-34,38H,5,8-9,12-14,16-19H2,1-4H3,(H,39,40)(H,42,43)/b26-15+/t21-,22+,27?/m1/s1.

What are the key properties of (E)-2-[5-[[(3S,5R)-5-(2-ethoxy-1-hydroxyethyl)piperidin-3-yl]-(2-methylpropyl)carbamoyl]-3-(2-fluorophenyl)-4-(4-methoxybutyl)-1H-triazol-2-yl]but-2-enedioic acid?

(E)-2-[5-[[(3S,5R)-5-(2-ethoxy-1-hydroxyethyl)piperidin-3-yl]-(2-methylpropyl)carbamoyl]-3-(2-fluorophenyl)-4-(4-methoxybutyl)-1H-triazol-2-yl]but-2-enedioic acid has a molecular weight of 635.73 g/mol, XLogP of 2.31, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[5-[[(3S,5R)-5-(2-ethoxy-1-hydroxyethyl)piperidin-3-yl]-(2-methylpropyl)carbamoyl]-3-(2-fluorophenyl)-4-(4-methoxybutyl)-1H-triazol-2-yl]but-2-enedioic acid is sourced from PubChem (CID 67320618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).