3-[[4-[(1R)-1-[8-tert-butyl-2-[3-chloro-5-(trifluoromethyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid

C33H39ClF3N3O4 — CID 71243039

About 3-[[4-[(1R)-1-[8-tert-butyl-2-[3-chloro-5-(trifluoromethyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid

3-[[4-[(1R)-1-[8-tert-butyl-2-[3-chloro-5-(trifluoromethyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid (PubChem CID 71243039) has the molecular formula C33H39ClF3N3O4 and a molecular weight of 634.14 g/mol. Its IUPAC name is 3-[[4-[(1R)-1-[8-tert-butyl-2-[3-chloro-5-(trifluoromethyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(1R)-1-[8-tert-butyl-2-[3-chloro-5-(trifluoromethyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid
• PubChem CID: 71243039
• Molecular Formula: C33H39ClF3N3O4
• Molecular Weight: 634.14 g/mol
• Exact Mass: 633.26
• IUPAC Name: 3-[[4-[(1R)-1-[8-tert-butyl-2-[3-chloro-5-(trifluoromethyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid
• SMILES: CCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(C(F)(F)F)c2)=NC12CCC(C(C)(C)C)CC2
• InChI: InChI=1S/C33H39ClF3N3O4/c1-5-6-26(20-7-9-21(10-8-20)29(43)38-16-13-27(41)42)40-30(44)28(22-17-24(33(35,36)37)19-25(34)18-22)39-32(40)14-11-23(12-15-32)31(2,3)4/h7-10,17-19,23,26H,5-6,11-16H2,1-4H3,(H,38,43)(H,41,42)/t23?,26-,32?/m1/s1
• InChIKey: IIGWWYWVMBWNFH-LOBGPBDSSA-N
• XLogP: 7.67
• TPSA: 99.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.14
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1R)-1-[8-tert-butyl-2-[3-chloro-5-(trifluoromethyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[(1R)-1-[8-tert-butyl-2-[3-chloro-5-(trifluoromethyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid (CID 71243039) is 3-[[4-[(1R)-1-[8-tert-butyl-2-[3-chloro-5-(trifluoromethyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[(1R)-1-[8-tert-butyl-2-[3-chloro-5-(trifluoromethyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[(1R)-1-[8-tert-butyl-2-[3-chloro-5-(trifluoromethyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid is CCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(C(F)(F)F)c2)=NC12CCC(C(C)(C)C)CC2.

What is the InChIKey of 3-[[4-[(1R)-1-[8-tert-butyl-2-[3-chloro-5-(trifluoromethyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid?

The InChIKey is IIGWWYWVMBWNFH-LOBGPBDSSA-N. The full InChI is InChI=1S/C33H39ClF3N3O4/c1-5-6-26(20-7-9-21(10-8-20)29(43)38-16-13-27(41)42)40-30(44)28(22-17-24(33(35,36)37)19-25(34)18-22)39-32(40)14-11-23(12-15-32)31(2,3)4/h7-10,17-19,23,26H,5-6,11-16H2,1-4H3,(H,38,43)(H,41,42)/t23?,26-,32?/m1/s1.

What are the key properties of 3-[[4-[(1R)-1-[8-tert-butyl-2-[3-chloro-5-(trifluoromethyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid?

3-[[4-[(1R)-1-[8-tert-butyl-2-[3-chloro-5-(trifluoromethyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid has a molecular weight of 634.14 g/mol, XLogP of 7.67, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(1R)-1-[8-tert-butyl-2-[3-chloro-5-(trifluoromethyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 71243039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).