2-[[1'-[4-fluoro-2-[2-[[2'-(4-fluorophenyl)-8'-hydroxy-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carbonyl]amino]acetyl]oxyphenyl]-8'-hydroxy-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carbonyl]amino]acetic acid

C44H40F2N4O10 — CID 146415824

About 2-[[1'-[4-fluoro-2-[2-[[2'-(4-fluorophenyl)-8'-hydroxy-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carbonyl]amino]acetyl]oxyphenyl]-8'-hydroxy-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carbonyl]amino]acetic acid

2-[[1'-[4-fluoro-2-[2-[[2'-(4-fluorophenyl)-8'-hydroxy-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carbonyl]amino]acetyl]oxyphenyl]-8'-hydroxy-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carbonyl]amino]acetic acid (PubChem CID 146415824) has the molecular formula C44H40F2N4O10 and a molecular weight of 822.82 g/mol. Its IUPAC name is 2-[[1'-[4-fluoro-2-[2-[[2'-(4-fluorophenyl)-8'-hydroxy-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carbonyl]amino]acetyl]oxyphenyl]-8'-hydroxy-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[1'-[4-fluoro-2-[2-[[2'-(4-fluorophenyl)-8'-hydroxy-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carbonyl]amino]acetyl]oxyphenyl]-8'-hydroxy-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carbonyl]amino]acetic acid
• PubChem CID: 146415824
• Molecular Formula: C44H40F2N4O10
• Molecular Weight: 822.82 g/mol
• Exact Mass: 822.27
• IUPAC Name: 2-[[1'-[4-fluoro-2-[2-[[2'-(4-fluorophenyl)-8'-hydroxy-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carbonyl]amino]acetyl]oxyphenyl]-8'-hydroxy-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carbonyl]amino]acetic acid
• SMILES: O=C(O)CNC(=O)C1=C(O)c2c(-c3ccc(F)cc3OC(=O)CNC(=O)C3=C(O)c4cc(-c5ccc(F)cc5)cn4C4(CCCCC4)C3=O)ccn2C2(CCCCC2)C1=O
• InChI: InChI=1S/C44H40F2N4O10/c45-26-9-7-24(8-10-26)25-19-30-37(54)34(39(56)44(50(30)23-25)16-5-2-6-17-44)41(58)48-22-33(53)60-31-20-27(46)11-12-28(31)29-13-18-49-36(29)38(55)35(42(59)47-21-32(51)52)40(57)43(49)14-3-1-4-15-43/h7-13,18-20,23,54-55H,1-6,14-17,21-22H2,(H,47,59)(H,48,58)(H,51,52)
• InChIKey: XIIOQWYVOXWHIA-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 206.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.82
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1'-[4-fluoro-2-[2-[[2'-(4-fluorophenyl)-8'-hydroxy-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carbonyl]amino]acetyl]oxyphenyl]-8'-hydroxy-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[1'-[4-fluoro-2-[2-[[2'-(4-fluorophenyl)-8'-hydroxy-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carbonyl]amino]acetyl]oxyphenyl]-8'-hydroxy-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carbonyl]amino]acetic acid (CID 146415824) is 2-[[1'-[4-fluoro-2-[2-[[2'-(4-fluorophenyl)-8'-hydroxy-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carbonyl]amino]acetyl]oxyphenyl]-8'-hydroxy-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[1'-[4-fluoro-2-[2-[[2'-(4-fluorophenyl)-8'-hydroxy-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carbonyl]amino]acetyl]oxyphenyl]-8'-hydroxy-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[1'-[4-fluoro-2-[2-[[2'-(4-fluorophenyl)-8'-hydroxy-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carbonyl]amino]acetyl]oxyphenyl]-8'-hydroxy-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carbonyl]amino]acetic acid is O=C(O)CNC(=O)C1=C(O)c2c(-c3ccc(F)cc3OC(=O)CNC(=O)C3=C(O)c4cc(-c5ccc(F)cc5)cn4C4(CCCCC4)C3=O)ccn2C2(CCCCC2)C1=O.

What is the InChIKey of 2-[[1'-[4-fluoro-2-[2-[[2'-(4-fluorophenyl)-8'-hydroxy-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carbonyl]amino]acetyl]oxyphenyl]-8'-hydroxy-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carbonyl]amino]acetic acid?

The InChIKey is XIIOQWYVOXWHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40F2N4O10/c45-26-9-7-24(8-10-26)25-19-30-37(54)34(39(56)44(50(30)23-25)16-5-2-6-17-44)41(58)48-22-33(53)60-31-20-27(46)11-12-28(31)29-13-18-49-36(29)38(55)35(42(59)47-21-32(51)52)40(57)43(49)14-3-1-4-15-43/h7-13,18-20,23,54-55H,1-6,14-17,21-22H2,(H,47,59)(H,48,58)(H,51,52).

What are the key properties of 2-[[1'-[4-fluoro-2-[2-[[2'-(4-fluorophenyl)-8'-hydroxy-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carbonyl]amino]acetyl]oxyphenyl]-8'-hydroxy-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carbonyl]amino]acetic acid?

2-[[1'-[4-fluoro-2-[2-[[2'-(4-fluorophenyl)-8'-hydroxy-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carbonyl]amino]acetyl]oxyphenyl]-8'-hydroxy-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carbonyl]amino]acetic acid has a molecular weight of 822.82 g/mol, XLogP of 5.85, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1'-[4-fluoro-2-[2-[[2'-(4-fluorophenyl)-8'-hydroxy-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carbonyl]amino]acetyl]oxyphenyl]-8'-hydroxy-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carbonyl]amino]acetic acid is sourced from PubChem (CID 146415824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).