tert-butyl 7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate

C37H43FN2O6 — CID 175665440

About tert-butyl 7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate

tert-butyl 7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate (PubChem CID 175665440) has the molecular formula C37H43FN2O6 and a molecular weight of 635.79 g/mol. Its IUPAC name is tert-butyl 7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

• Compound Name: tert-butyl 7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
• PubChem CID: 175665440
• Molecular Formula: C37H43FN2O6
• Molecular Weight: 635.79 g/mol
• Exact Mass: 635.34
• IUPAC Name: tert-butyl 7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
• SMILES: [2H]c1c([2H])c([2H])c(-c2c(C(=O)Nc3ccccc3O)c(C(C)C)n(CCC(O)CC(O)CC(=O)OC(C)(C)C)c2-c2ccc(F)cc2)c([2H])c1[2H]
• InChI: InChI=1S/C37H43FN2O6/c1-23(2)34-33(36(45)39-29-13-9-10-14-30(29)43)32(24-11-7-6-8-12-24)35(25-15-17-26(38)18-16-25)40(34)20-19-27(41)21-28(42)22-31(44)46-37(3,4)5/h6-18,23,27-28,41-43H,19-22H2,1-5H3,(H,39,45)/i6D,7D,8D,11D,12D
• InChIKey: SPLSOBSINHEOSA-FQGWPHPPSA-N
• XLogP: 7.28
• TPSA: 121.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.79
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?

The IUPAC name of tert-butyl 7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate (CID 175665440) is tert-butyl 7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate.

What is the SMILES notation for tert-butyl 7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?

The canonical SMILES for tert-butyl 7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate is [2H]c1c([2H])c([2H])c(-c2c(C(=O)Nc3ccccc3O)c(C(C)C)n(CCC(O)CC(O)CC(=O)OC(C)(C)C)c2-c2ccc(F)cc2)c([2H])c1[2H].

What is the InChIKey of tert-butyl 7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?

The InChIKey is SPLSOBSINHEOSA-FQGWPHPPSA-N. The full InChI is InChI=1S/C37H43FN2O6/c1-23(2)34-33(36(45)39-29-13-9-10-14-30(29)43)32(24-11-7-6-8-12-24)35(25-15-17-26(38)18-16-25)40(34)20-19-27(41)21-28(42)22-31(44)46-37(3,4)5/h6-18,23,27-28,41-43H,19-22H2,1-5H3,(H,39,45)/i6D,7D,8D,11D,12D.

What are the key properties of tert-butyl 7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?

tert-butyl 7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate has a molecular weight of 635.79 g/mol, XLogP of 7.28, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 175665440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).