(2R)-3-[[4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid

C31H38F3N3O6 — CID 58653097

About (2R)-3-[[4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid

(2R)-3-[[4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 58653097) has the molecular formula C31H38F3N3O6 and a molecular weight of 605.65 g/mol. Its IUPAC name is (2R)-3-[[4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[[4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid
• PubChem CID: 58653097
• Molecular Formula: C31H38F3N3O6
• Molecular Weight: 605.65 g/mol
• Exact Mass: 605.27
• IUPAC Name: (2R)-3-[[4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid
• SMILES: CC(C)(C)C1CCC2(CC1)CCN(c1ccc(OC(F)(F)F)cc1)C(=O)N2Cc1ccc(C(=O)NC[C@@H](O)C(=O)O)cc1
• InChI: InChI=1S/C31H38F3N3O6/c1-29(2,3)22-12-14-30(15-13-22)16-17-36(23-8-10-24(11-9-23)43-31(32,33)34)28(42)37(30)19-20-4-6-21(7-5-20)26(39)35-18-25(38)27(40)41/h4-11,22,25,38H,12-19H2,1-3H3,(H,35,39)(H,40,41)/t22?,25-,30?/m1/s1
• InChIKey: VEZFHBRVVUVDEY-OHGCLVLYSA-N
• XLogP: 5.57
• TPSA: 119.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.65
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid?

The IUPAC name of (2R)-3-[[4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid (CID 58653097) is (2R)-3-[[4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid.

What is the SMILES notation for (2R)-3-[[4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid?

The canonical SMILES for (2R)-3-[[4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid is CC(C)(C)C1CCC2(CC1)CCN(c1ccc(OC(F)(F)F)cc1)C(=O)N2Cc1ccc(C(=O)NC[C@@H](O)C(=O)O)cc1.

What is the InChIKey of (2R)-3-[[4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid?

The InChIKey is VEZFHBRVVUVDEY-OHGCLVLYSA-N. The full InChI is InChI=1S/C31H38F3N3O6/c1-29(2,3)22-12-14-30(15-13-22)16-17-36(23-8-10-24(11-9-23)43-31(32,33)34)28(42)37(30)19-20-4-6-21(7-5-20)26(39)35-18-25(38)27(40)41/h4-11,22,25,38H,12-19H2,1-3H3,(H,35,39)(H,40,41)/t22?,25-,30?/m1/s1.

What are the key properties of (2R)-3-[[4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid?

(2R)-3-[[4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 605.65 g/mol, XLogP of 5.57, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[[4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 58653097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).