3-[[4-[1-[2-(3-chloro-4-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid

C32H39ClFN3O4 — CID 70900237

About 3-[[4-[1-[2-(3-chloro-4-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid

3-[[4-[1-[2-(3-chloro-4-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid (PubChem CID 70900237) has the molecular formula C32H39ClFN3O4 and a molecular weight of 584.13 g/mol. Its IUPAC name is 3-[[4-[1-[2-(3-chloro-4-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[1-[2-(3-chloro-4-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid
• PubChem CID: 70900237
• Molecular Formula: C32H39ClFN3O4
• Molecular Weight: 584.13 g/mol
• Exact Mass: 583.26
• IUPAC Name: 3-[[4-[1-[2-(3-chloro-4-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid
• SMILES: CCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2ccc(F)c(Cl)c2)=NC12CCC(C(C)C)CC2
• InChI: InChI=1S/C32H39ClFN3O4/c1-4-5-6-27(22-7-9-23(10-8-22)30(40)35-18-15-28(38)39)37-31(41)29(24-11-12-26(34)25(33)19-24)36-32(37)16-13-21(14-17-32)20(2)3/h7-12,19-21,27H,4-6,13-18H2,1-3H3,(H,35,40)(H,38,39)
• InChIKey: AQVZBBVBCPMJAI-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 99.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.13
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[2-(3-chloro-4-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[1-[2-(3-chloro-4-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid (CID 70900237) is 3-[[4-[1-[2-(3-chloro-4-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[1-[2-(3-chloro-4-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[1-[2-(3-chloro-4-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid is CCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2ccc(F)c(Cl)c2)=NC12CCC(C(C)C)CC2.

What is the InChIKey of 3-[[4-[1-[2-(3-chloro-4-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid?

The InChIKey is AQVZBBVBCPMJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClFN3O4/c1-4-5-6-27(22-7-9-23(10-8-22)30(40)35-18-15-28(38)39)37-31(41)29(24-11-12-26(34)25(33)19-24)36-32(37)16-13-21(14-17-32)20(2)3/h7-12,19-21,27H,4-6,13-18H2,1-3H3,(H,35,40)(H,38,39).

What are the key properties of 3-[[4-[1-[2-(3-chloro-4-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid?

3-[[4-[1-[2-(3-chloro-4-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid has a molecular weight of 584.13 g/mol, XLogP of 6.79, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-[2-(3-chloro-4-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 70900237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).