(2-amino-3-methylpentanoyl)oxymethyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate

C33H39F6N3O6 — CID 167045031

About (2-amino-3-methylpentanoyl)oxymethyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate

(2-amino-3-methylpentanoyl)oxymethyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate (PubChem CID 167045031) has the molecular formula C33H39F6N3O6 and a molecular weight of 687.68 g/mol. Its IUPAC name is (2-amino-3-methylpentanoyl)oxymethyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate.

Molecular Properties

• Compound Name: (2-amino-3-methylpentanoyl)oxymethyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate
• PubChem CID: 167045031
• Molecular Formula: C33H39F6N3O6
• Molecular Weight: 687.68 g/mol
• Exact Mass: 687.27
• IUPAC Name: (2-amino-3-methylpentanoyl)oxymethyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate
• SMILES: CCC(C)C(N)C(=O)OCOC(=O)N1C[C@@]2(CCC(=O)N2)CC[C@@]1(CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
• InChI: InChI=1S/C33H39F6N3O6/c1-4-20(2)27(40)28(44)47-19-48-29(45)42-17-30(11-10-26(43)41-30)12-13-31(42,23-8-6-5-7-9-23)18-46-21(3)22-14-24(32(34,35)36)16-25(15-22)33(37,38)39/h5-9,14-16,20-21,27H,4,10-13,17-19,40H2,1-3H3,(H,41,43)/t20?,21-,27?,30-,31-/m1/s1
• InChIKey: JPNBMLZKEBNVEG-GHUJLTTJSA-N
• XLogP: 6.45
• TPSA: 120.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.68
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-methylpentanoyl)oxymethyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate?

The IUPAC name of (2-amino-3-methylpentanoyl)oxymethyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate (CID 167045031) is (2-amino-3-methylpentanoyl)oxymethyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate.

What is the SMILES notation for (2-amino-3-methylpentanoyl)oxymethyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate?

The canonical SMILES for (2-amino-3-methylpentanoyl)oxymethyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate is CCC(C)C(N)C(=O)OCOC(=O)N1C[C@@]2(CCC(=O)N2)CC[C@@]1(CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1.

What is the InChIKey of (2-amino-3-methylpentanoyl)oxymethyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate?

The InChIKey is JPNBMLZKEBNVEG-GHUJLTTJSA-N. The full InChI is InChI=1S/C33H39F6N3O6/c1-4-20(2)27(40)28(44)47-19-48-29(45)42-17-30(11-10-26(43)41-30)12-13-31(42,23-8-6-5-7-9-23)18-46-21(3)22-14-24(32(34,35)36)16-25(15-22)33(37,38)39/h5-9,14-16,20-21,27H,4,10-13,17-19,40H2,1-3H3,(H,41,43)/t20?,21-,27?,30-,31-/m1/s1.

What are the key properties of (2-amino-3-methylpentanoyl)oxymethyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate?

(2-amino-3-methylpentanoyl)oxymethyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate has a molecular weight of 687.68 g/mol, XLogP of 6.45, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2-amino-3-methylpentanoyl)oxymethyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate is sourced from PubChem (CID 167045031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).