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

C30H37N3O4 — CID 58352834

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

3-[[4-[(1R)-1-(8-tert-butyl-3-oxo-2-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl)ethyl]benzoyl]amino]propanoic acid (PubChem CID 58352834) has the molecular formula C30H37N3O4 and a molecular weight of 503.64 g/mol. Its IUPAC name is 3-[[4-[(1R)-1-(8-tert-butyl-3-oxo-2-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl)ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(1R)-1-(8-tert-butyl-3-oxo-2-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl)ethyl]benzoyl]amino]propanoic acid
• PubChem CID: 58352834
• Molecular Formula: C30H37N3O4
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.28
• IUPAC Name: 3-[[4-[(1R)-1-(8-tert-butyl-3-oxo-2-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl)ethyl]benzoyl]amino]propanoic acid
• SMILES: C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2ccccc2)=NC12CCC(C(C)(C)C)CC2
• InChI: InChI=1S/C30H37N3O4/c1-20(21-10-12-23(13-11-21)27(36)31-19-16-25(34)35)33-28(37)26(22-8-6-5-7-9-22)32-30(33)17-14-24(15-18-30)29(2,3)4/h5-13,20,24H,14-19H2,1-4H3,(H,31,36)(H,34,35)/t20-,24?,30?/m1/s1
• InChIKey: LYFGLCCTTARGAV-NSEUCPPASA-N
• XLogP: 5.22
• TPSA: 99.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	5.22
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-3-oxo-2-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl)ethyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[(1R)-1-(8-tert-butyl-3-oxo-2-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl)ethyl]benzoyl]amino]propanoic acid (CID 58352834) is 3-[[4-[(1R)-1-(8-tert-butyl-3-oxo-2-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl)ethyl]benzoyl]amino]propanoic acid.

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

The canonical SMILES for 3-[[4-[(1R)-1-(8-tert-butyl-3-oxo-2-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl)ethyl]benzoyl]amino]propanoic acid is C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2ccccc2)=NC12CCC(C(C)(C)C)CC2.

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

The InChIKey is LYFGLCCTTARGAV-NSEUCPPASA-N. The full InChI is InChI=1S/C30H37N3O4/c1-20(21-10-12-23(13-11-21)27(36)31-19-16-25(34)35)33-28(37)26(22-8-6-5-7-9-22)32-30(33)17-14-24(15-18-30)29(2,3)4/h5-13,20,24H,14-19H2,1-4H3,(H,31,36)(H,34,35)/t20-,24?,30?/m1/s1.

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

3-[[4-[(1R)-1-(8-tert-butyl-3-oxo-2-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl)ethyl]benzoyl]amino]propanoic acid has a molecular weight of 503.64 g/mol, XLogP of 5.22, 7 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-3-oxo-2-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl)ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 58352834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).