2-[[1-[(2Z)-3-ethoxy-2-[(Z)-3-ethoxyprop-1-enyl]-4-(4-fluorophenyl)penta-2,4-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]amino]-1,3-benzoxazole-6-carboxylic acid

C33H38FN3O5 — CID 90243099

About 2-[[1-[(2Z)-3-ethoxy-2-[(Z)-3-ethoxyprop-1-enyl]-4-(4-fluorophenyl)penta-2,4-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]amino]-1,3-benzoxazole-6-carboxylic acid

2-[[1-[(2Z)-3-ethoxy-2-[(Z)-3-ethoxyprop-1-enyl]-4-(4-fluorophenyl)penta-2,4-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]amino]-1,3-benzoxazole-6-carboxylic acid (PubChem CID 90243099) has the molecular formula C33H38FN3O5 and a molecular weight of 575.68 g/mol. Its IUPAC name is 2-[[1-[(2Z)-3-ethoxy-2-[(Z)-3-ethoxyprop-1-enyl]-4-(4-fluorophenyl)penta-2,4-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]amino]-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[1-[(2Z)-3-ethoxy-2-[(Z)-3-ethoxyprop-1-enyl]-4-(4-fluorophenyl)penta-2,4-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]amino]-1,3-benzoxazole-6-carboxylic acid
• PubChem CID: 90243099
• Molecular Formula: C33H38FN3O5
• Molecular Weight: 575.68 g/mol
• Exact Mass: 575.28
• IUPAC Name: 2-[[1-[(2Z)-3-ethoxy-2-[(Z)-3-ethoxyprop-1-enyl]-4-(4-fluorophenyl)penta-2,4-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]amino]-1,3-benzoxazole-6-carboxylic acid
• SMILES: C=C(/C(OCC)=C(\C=C/COCC)CN1CCC2C(Nc3nc4ccc(C(=O)O)cc4o3)CCC21)c1ccc(F)cc1
• InChI: InChI=1S/C33H38FN3O5/c1-4-40-18-6-7-24(31(41-5-2)21(3)22-8-11-25(34)12-9-22)20-37-17-16-26-27(14-15-29(26)37)35-33-36-28-13-10-23(32(38)39)19-30(28)42-33/h6-13,19,26-27,29H,3-5,14-18,20H2,1-2H3,(H,35,36)(H,38,39)/b7-6-,31-24-
• InChIKey: IIARCNITJBFOLB-WSUJIZBHSA-N
• XLogP: 6.53
• TPSA: 97.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.68
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2Z)-3-ethoxy-2-[(Z)-3-ethoxyprop-1-enyl]-4-(4-fluorophenyl)penta-2,4-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]amino]-1,3-benzoxazole-6-carboxylic acid?

The IUPAC name of 2-[[1-[(2Z)-3-ethoxy-2-[(Z)-3-ethoxyprop-1-enyl]-4-(4-fluorophenyl)penta-2,4-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]amino]-1,3-benzoxazole-6-carboxylic acid (CID 90243099) is 2-[[1-[(2Z)-3-ethoxy-2-[(Z)-3-ethoxyprop-1-enyl]-4-(4-fluorophenyl)penta-2,4-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]amino]-1,3-benzoxazole-6-carboxylic acid.

What is the SMILES notation for 2-[[1-[(2Z)-3-ethoxy-2-[(Z)-3-ethoxyprop-1-enyl]-4-(4-fluorophenyl)penta-2,4-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]amino]-1,3-benzoxazole-6-carboxylic acid?

The canonical SMILES for 2-[[1-[(2Z)-3-ethoxy-2-[(Z)-3-ethoxyprop-1-enyl]-4-(4-fluorophenyl)penta-2,4-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]amino]-1,3-benzoxazole-6-carboxylic acid is C=C(/C(OCC)=C(\C=C/COCC)CN1CCC2C(Nc3nc4ccc(C(=O)O)cc4o3)CCC21)c1ccc(F)cc1.

What is the InChIKey of 2-[[1-[(2Z)-3-ethoxy-2-[(Z)-3-ethoxyprop-1-enyl]-4-(4-fluorophenyl)penta-2,4-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]amino]-1,3-benzoxazole-6-carboxylic acid?

The InChIKey is IIARCNITJBFOLB-WSUJIZBHSA-N. The full InChI is InChI=1S/C33H38FN3O5/c1-4-40-18-6-7-24(31(41-5-2)21(3)22-8-11-25(34)12-9-22)20-37-17-16-26-27(14-15-29(26)37)35-33-36-28-13-10-23(32(38)39)19-30(28)42-33/h6-13,19,26-27,29H,3-5,14-18,20H2,1-2H3,(H,35,36)(H,38,39)/b7-6-,31-24-.

What are the key properties of 2-[[1-[(2Z)-3-ethoxy-2-[(Z)-3-ethoxyprop-1-enyl]-4-(4-fluorophenyl)penta-2,4-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]amino]-1,3-benzoxazole-6-carboxylic acid?

2-[[1-[(2Z)-3-ethoxy-2-[(Z)-3-ethoxyprop-1-enyl]-4-(4-fluorophenyl)penta-2,4-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]amino]-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 575.68 g/mol, XLogP of 6.53, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[(2Z)-3-ethoxy-2-[(Z)-3-ethoxyprop-1-enyl]-4-(4-fluorophenyl)penta-2,4-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]amino]-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 90243099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).