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

C30H44N4O4 — CID 53377590

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

3-[[4-[(1R)-1-(8-tert-butyl-3-oxo-2-piperidin-1-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl)propyl]benzoyl]amino]propanoic acid (PubChem CID 53377590) has the molecular formula C30H44N4O4 and a molecular weight of 524.71 g/mol. Its IUPAC name is 3-[[4-[(1R)-1-(8-tert-butyl-3-oxo-2-piperidin-1-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl)propyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(1R)-1-(8-tert-butyl-3-oxo-2-piperidin-1-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl)propyl]benzoyl]amino]propanoic acid
• PubChem CID: 53377590
• Molecular Formula: C30H44N4O4
• Molecular Weight: 524.71 g/mol
• Exact Mass: 524.34
• IUPAC Name: 3-[[4-[(1R)-1-(8-tert-butyl-3-oxo-2-piperidin-1-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl)propyl]benzoyl]amino]propanoic acid
• SMILES: CC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(N2CCCCC2)=NC12CCC(C(C)(C)C)CC2
• InChI: InChI=1S/C30H44N4O4/c1-5-24(21-9-11-22(12-10-21)27(37)31-18-15-25(35)36)34-28(38)26(33-19-7-6-8-20-33)32-30(34)16-13-23(14-17-30)29(2,3)4/h9-12,23-24H,5-8,13-20H2,1-4H3,(H,31,37)(H,35,36)/t23?,24-,30?/m1/s1
• InChIKey: RSTWUMARZLVIKV-OLYGOTPTSA-N
• XLogP: 5.00
• TPSA: 102.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.71
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[(1R)-1-(8-tert-butyl-3-oxo-2-piperidin-1-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl)propyl]benzoyl]amino]propanoic acid (CID 53377590) is 3-[[4-[(1R)-1-(8-tert-butyl-3-oxo-2-piperidin-1-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl)propyl]benzoyl]amino]propanoic acid.

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

The canonical SMILES for 3-[[4-[(1R)-1-(8-tert-butyl-3-oxo-2-piperidin-1-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl)propyl]benzoyl]amino]propanoic acid is CC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(N2CCCCC2)=NC12CCC(C(C)(C)C)CC2.

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

The InChIKey is RSTWUMARZLVIKV-OLYGOTPTSA-N. The full InChI is InChI=1S/C30H44N4O4/c1-5-24(21-9-11-22(12-10-21)27(37)31-18-15-25(35)36)34-28(38)26(33-19-7-6-8-20-33)32-30(34)16-13-23(14-17-30)29(2,3)4/h9-12,23-24H,5-8,13-20H2,1-4H3,(H,31,37)(H,35,36)/t23?,24-,30?/m1/s1.

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

3-[[4-[(1R)-1-(8-tert-butyl-3-oxo-2-piperidin-1-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl)propyl]benzoyl]amino]propanoic acid has a molecular weight of 524.71 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(1R)-1-(8-tert-butyl-3-oxo-2-piperidin-1-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl)propyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 53377590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).