5-[2-[2-fluoro-3-[[(3R)-3-methyl-7-oxo-2-phenylmethoxycarbonyl-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methyl]phenyl]phenyl]pent-4-ynoic acid

C34H33FN2O6 — CID 170605704

About 5-[2-[2-fluoro-3-[[(3R)-3-methyl-7-oxo-2-phenylmethoxycarbonyl-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methyl]phenyl]phenyl]pent-4-ynoic acid

5-[2-[2-fluoro-3-[[(3R)-3-methyl-7-oxo-2-phenylmethoxycarbonyl-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methyl]phenyl]phenyl]pent-4-ynoic acid (PubChem CID 170605704) has the molecular formula C34H33FN2O6 and a molecular weight of 584.64 g/mol. Its IUPAC name is 5-[2-[2-fluoro-3-[[(3R)-3-methyl-7-oxo-2-phenylmethoxycarbonyl-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methyl]phenyl]phenyl]pent-4-ynoic acid.

Molecular Properties

• Compound Name: 5-[2-[2-fluoro-3-[[(3R)-3-methyl-7-oxo-2-phenylmethoxycarbonyl-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methyl]phenyl]phenyl]pent-4-ynoic acid
• PubChem CID: 170605704
• Molecular Formula: C34H33FN2O6
• Molecular Weight: 584.64 g/mol
• Exact Mass: 584.23
• IUPAC Name: 5-[2-[2-fluoro-3-[[(3R)-3-methyl-7-oxo-2-phenylmethoxycarbonyl-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methyl]phenyl]phenyl]pent-4-ynoic acid
• SMILES: C[C@@H]1CC2(COCC(=O)N2)C(Cc2cccc(-c3ccccc3C#CCCC(=O)O)c2F)N1C(=O)OCc1ccccc1
• InChI: InChI=1S/C34H33FN2O6/c1-23-19-34(22-42-21-30(38)36-34)29(37(23)33(41)43-20-24-10-3-2-4-11-24)18-26-14-9-16-28(32(26)35)27-15-7-5-12-25(27)13-6-8-17-31(39)40/h2-5,7,9-12,14-16,23,29H,8,17-22H2,1H3,(H,36,38)(H,39,40)/t23-,29?,34?/m1/s1
• InChIKey: DAFPIIOKUKMLIX-GTQHFEBNSA-N
• XLogP: 4.94
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.64
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-fluoro-3-[[(3R)-3-methyl-7-oxo-2-phenylmethoxycarbonyl-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methyl]phenyl]phenyl]pent-4-ynoic acid?

The IUPAC name of 5-[2-[2-fluoro-3-[[(3R)-3-methyl-7-oxo-2-phenylmethoxycarbonyl-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methyl]phenyl]phenyl]pent-4-ynoic acid (CID 170605704) is 5-[2-[2-fluoro-3-[[(3R)-3-methyl-7-oxo-2-phenylmethoxycarbonyl-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methyl]phenyl]phenyl]pent-4-ynoic acid.

What is the SMILES notation for 5-[2-[2-fluoro-3-[[(3R)-3-methyl-7-oxo-2-phenylmethoxycarbonyl-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methyl]phenyl]phenyl]pent-4-ynoic acid?

The canonical SMILES for 5-[2-[2-fluoro-3-[[(3R)-3-methyl-7-oxo-2-phenylmethoxycarbonyl-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methyl]phenyl]phenyl]pent-4-ynoic acid is C[C@@H]1CC2(COCC(=O)N2)C(Cc2cccc(-c3ccccc3C#CCCC(=O)O)c2F)N1C(=O)OCc1ccccc1.

What is the InChIKey of 5-[2-[2-fluoro-3-[[(3R)-3-methyl-7-oxo-2-phenylmethoxycarbonyl-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methyl]phenyl]phenyl]pent-4-ynoic acid?

The InChIKey is DAFPIIOKUKMLIX-GTQHFEBNSA-N. The full InChI is InChI=1S/C34H33FN2O6/c1-23-19-34(22-42-21-30(38)36-34)29(37(23)33(41)43-20-24-10-3-2-4-11-24)18-26-14-9-16-28(32(26)35)27-15-7-5-12-25(27)13-6-8-17-31(39)40/h2-5,7,9-12,14-16,23,29H,8,17-22H2,1H3,(H,36,38)(H,39,40)/t23-,29?,34?/m1/s1.

What are the key properties of 5-[2-[2-fluoro-3-[[(3R)-3-methyl-7-oxo-2-phenylmethoxycarbonyl-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methyl]phenyl]phenyl]pent-4-ynoic acid?

5-[2-[2-fluoro-3-[[(3R)-3-methyl-7-oxo-2-phenylmethoxycarbonyl-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methyl]phenyl]phenyl]pent-4-ynoic acid has a molecular weight of 584.64 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-fluoro-3-[[(3R)-3-methyl-7-oxo-2-phenylmethoxycarbonyl-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methyl]phenyl]phenyl]pent-4-ynoic acid is sourced from PubChem (CID 170605704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).