7-[4-[[4-[6-[4-[[1-(6-carboxy-3,5-dihydroxyhexyl)-5-(4-fluorophenyl)-4-phenyl-2-propan-2-ylpyrrole-3-carbonyl]amino]phenoxy]hexoxy]phenyl]carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid

C72H80F2N4O12 — CID 72640009

About 7-[4-[[4-[6-[4-[[1-(6-carboxy-3,5-dihydroxyhexyl)-5-(4-fluorophenyl)-4-phenyl-2-propan-2-ylpyrrole-3-carbonyl]amino]phenoxy]hexoxy]phenyl]carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid

7-[4-[[4-[6-[4-[[1-(6-carboxy-3,5-dihydroxyhexyl)-5-(4-fluorophenyl)-4-phenyl-2-propan-2-ylpyrrole-3-carbonyl]amino]phenoxy]hexoxy]phenyl]carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 72640009) has the molecular formula C72H80F2N4O12 and a molecular weight of 1231.44 g/mol. Its IUPAC name is 7-[4-[[4-[6-[4-[[1-(6-carboxy-3,5-dihydroxyhexyl)-5-(4-fluorophenyl)-4-phenyl-2-propan-2-ylpyrrole-3-carbonyl]amino]phenoxy]hexoxy]phenyl]carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

• Compound Name: 7-[4-[[4-[6-[4-[[1-(6-carboxy-3,5-dihydroxyhexyl)-5-(4-fluorophenyl)-4-phenyl-2-propan-2-ylpyrrole-3-carbonyl]amino]phenoxy]hexoxy]phenyl]carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
• PubChem CID: 72640009
• Molecular Formula: C72H80F2N4O12
• Molecular Weight: 1231.44 g/mol
• Exact Mass: 1230.57
• IUPAC Name: 7-[4-[[4-[6-[4-[[1-(6-carboxy-3,5-dihydroxyhexyl)-5-(4-fluorophenyl)-4-phenyl-2-propan-2-ylpyrrole-3-carbonyl]amino]phenoxy]hexoxy]phenyl]carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
• SMILES: CC(C)c1c(C(=O)Nc2ccc(OCCCCCCOc3ccc(NC(=O)c4c(-c5ccccc5)c(-c5ccc(F)cc5)n(CCC(O)CC(O)CC(=O)O)c4C(C)C)cc3)cc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O
• InChI: InChI=1S/C72H80F2N4O12/c1-45(2)67-65(63(47-15-9-7-10-16-47)69(49-19-23-51(73)24-20-49)77(67)37-35-55(79)41-57(81)43-61(83)84)71(87)75-53-27-31-59(32-28-53)89-39-13-5-6-14-40-90-60-33-29-54(30-34-60)76-72(88)66-64(48-17-11-8-12-18-48)70(50-21-25-52(74)26-22-50)78(68(66)46(3)4)38-36-56(80)42-58(82)44-62(85)86/h7-12,15-34,45-46,55-58,79-82H,5-6,13-14,35-44H2,1-4H3,(H,75,87)(H,76,88)(H,83,84)(H,85,86)
• InChIKey: JKILROKLCWMLLZ-UHFFFAOYSA-N
• XLogP: 13.96
• TPSA: 242.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 33
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1231.44
LogP ≤ 5	13.96
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[4-[6-[4-[[1-(6-carboxy-3,5-dihydroxyhexyl)-5-(4-fluorophenyl)-4-phenyl-2-propan-2-ylpyrrole-3-carbonyl]amino]phenoxy]hexoxy]phenyl]carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?

The IUPAC name of 7-[4-[[4-[6-[4-[[1-(6-carboxy-3,5-dihydroxyhexyl)-5-(4-fluorophenyl)-4-phenyl-2-propan-2-ylpyrrole-3-carbonyl]amino]phenoxy]hexoxy]phenyl]carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid (CID 72640009) is 7-[4-[[4-[6-[4-[[1-(6-carboxy-3,5-dihydroxyhexyl)-5-(4-fluorophenyl)-4-phenyl-2-propan-2-ylpyrrole-3-carbonyl]amino]phenoxy]hexoxy]phenyl]carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid.

What is the SMILES notation for 7-[4-[[4-[6-[4-[[1-(6-carboxy-3,5-dihydroxyhexyl)-5-(4-fluorophenyl)-4-phenyl-2-propan-2-ylpyrrole-3-carbonyl]amino]phenoxy]hexoxy]phenyl]carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?

The canonical SMILES for 7-[4-[[4-[6-[4-[[1-(6-carboxy-3,5-dihydroxyhexyl)-5-(4-fluorophenyl)-4-phenyl-2-propan-2-ylpyrrole-3-carbonyl]amino]phenoxy]hexoxy]phenyl]carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid is CC(C)c1c(C(=O)Nc2ccc(OCCCCCCOc3ccc(NC(=O)c4c(-c5ccccc5)c(-c5ccc(F)cc5)n(CCC(O)CC(O)CC(=O)O)c4C(C)C)cc3)cc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O.

What is the InChIKey of 7-[4-[[4-[6-[4-[[1-(6-carboxy-3,5-dihydroxyhexyl)-5-(4-fluorophenyl)-4-phenyl-2-propan-2-ylpyrrole-3-carbonyl]amino]phenoxy]hexoxy]phenyl]carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?

The InChIKey is JKILROKLCWMLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H80F2N4O12/c1-45(2)67-65(63(47-15-9-7-10-16-47)69(49-19-23-51(73)24-20-49)77(67)37-35-55(79)41-57(81)43-61(83)84)71(87)75-53-27-31-59(32-28-53)89-39-13-5-6-14-40-90-60-33-29-54(30-34-60)76-72(88)66-64(48-17-11-8-12-18-48)70(50-21-25-52(74)26-22-50)78(68(66)46(3)4)38-36-56(80)42-58(82)44-62(85)86/h7-12,15-34,45-46,55-58,79-82H,5-6,13-14,35-44H2,1-4H3,(H,75,87)(H,76,88)(H,83,84)(H,85,86).

What are the key properties of 7-[4-[[4-[6-[4-[[1-(6-carboxy-3,5-dihydroxyhexyl)-5-(4-fluorophenyl)-4-phenyl-2-propan-2-ylpyrrole-3-carbonyl]amino]phenoxy]hexoxy]phenyl]carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?

7-[4-[[4-[6-[4-[[1-(6-carboxy-3,5-dihydroxyhexyl)-5-(4-fluorophenyl)-4-phenyl-2-propan-2-ylpyrrole-3-carbonyl]amino]phenoxy]hexoxy]phenyl]carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 1231.44 g/mol, XLogP of 13.96, 33 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[[4-[6-[4-[[1-(6-carboxy-3,5-dihydroxyhexyl)-5-(4-fluorophenyl)-4-phenyl-2-propan-2-ylpyrrole-3-carbonyl]amino]phenoxy]hexoxy]phenyl]carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 72640009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).