(5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-3-methyl-2-oxo-1-phenylmethoxycarbonyl-1,8-diazaspiro[4.5]decane-3-carboxylic acid

C37H36F7N3O6 — CID 123956858

About (5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-3-methyl-2-oxo-1-phenylmethoxycarbonyl-1,8-diazaspiro[4.5]decane-3-carboxylic acid

(5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-3-methyl-2-oxo-1-phenylmethoxycarbonyl-1,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 123956858) has the molecular formula C37H36F7N3O6 and a molecular weight of 751.70 g/mol. Its IUPAC name is (5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-3-methyl-2-oxo-1-phenylmethoxycarbonyl-1,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

• Compound Name: (5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-3-methyl-2-oxo-1-phenylmethoxycarbonyl-1,8-diazaspiro[4.5]decane-3-carboxylic acid
• PubChem CID: 123956858
• Molecular Formula: C37H36F7N3O6
• Molecular Weight: 751.70 g/mol
• Exact Mass: 751.25
• IUPAC Name: (5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-3-methyl-2-oxo-1-phenylmethoxycarbonyl-1,8-diazaspiro[4.5]decane-3-carboxylic acid
• SMILES: Cc1cc(F)ccc1[C@H]1C[C@@]2(CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC(C)(C(=O)O)C(=O)N2C(=O)OCc1ccccc1
• InChI: InChI=1S/C37H36F7N3O6/c1-21-14-27(38)10-11-28(21)29-18-35(20-34(3,31(49)50)30(48)47(35)33(52)53-19-23-8-6-5-7-9-23)12-13-46(29)32(51)45(4)22(2)24-15-25(36(39,40)41)17-26(16-24)37(42,43)44/h5-11,14-17,22,29H,12-13,18-20H2,1-4H3,(H,49,50)/t22-,29-,34?,35+/m1/s1
• InChIKey: OJQHQLWRBHOOEI-BEMPMGPXSA-N
• XLogP: 8.52
• TPSA: 107.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.70
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-3-methyl-2-oxo-1-phenylmethoxycarbonyl-1,8-diazaspiro[4.5]decane-3-carboxylic acid?

The IUPAC name of (5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-3-methyl-2-oxo-1-phenylmethoxycarbonyl-1,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 123956858) is (5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-3-methyl-2-oxo-1-phenylmethoxycarbonyl-1,8-diazaspiro[4.5]decane-3-carboxylic acid.

What is the SMILES notation for (5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-3-methyl-2-oxo-1-phenylmethoxycarbonyl-1,8-diazaspiro[4.5]decane-3-carboxylic acid?

The canonical SMILES for (5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-3-methyl-2-oxo-1-phenylmethoxycarbonyl-1,8-diazaspiro[4.5]decane-3-carboxylic acid is Cc1cc(F)ccc1[C@H]1C[C@@]2(CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC(C)(C(=O)O)C(=O)N2C(=O)OCc1ccccc1.

What is the InChIKey of (5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-3-methyl-2-oxo-1-phenylmethoxycarbonyl-1,8-diazaspiro[4.5]decane-3-carboxylic acid?

The InChIKey is OJQHQLWRBHOOEI-BEMPMGPXSA-N. The full InChI is InChI=1S/C37H36F7N3O6/c1-21-14-27(38)10-11-28(21)29-18-35(20-34(3,31(49)50)30(48)47(35)33(52)53-19-23-8-6-5-7-9-23)12-13-46(29)32(51)45(4)22(2)24-15-25(36(39,40)41)17-26(16-24)37(42,43)44/h5-11,14-17,22,29H,12-13,18-20H2,1-4H3,(H,49,50)/t22-,29-,34?,35+/m1/s1.

What are the key properties of (5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-3-methyl-2-oxo-1-phenylmethoxycarbonyl-1,8-diazaspiro[4.5]decane-3-carboxylic acid?

(5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-3-methyl-2-oxo-1-phenylmethoxycarbonyl-1,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 751.70 g/mol, XLogP of 8.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-3-methyl-2-oxo-1-phenylmethoxycarbonyl-1,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 123956858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).