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

C28H31ClFN3O4 — CID 58352795

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

3-[[4-[(1R)-1-[2-(3-chloro-2-fluorophenyl)-8-ethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 58352795) has the molecular formula C28H31ClFN3O4 and a molecular weight of 528.02 g/mol. Its IUPAC name is 3-[[4-[(1R)-1-[2-(3-chloro-2-fluorophenyl)-8-ethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(1R)-1-[2-(3-chloro-2-fluorophenyl)-8-ethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
• PubChem CID: 58352795
• Molecular Formula: C28H31ClFN3O4
• Molecular Weight: 528.02 g/mol
• Exact Mass: 527.20
• IUPAC Name: 3-[[4-[(1R)-1-[2-(3-chloro-2-fluorophenyl)-8-ethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
• SMILES: CCC1CCC2(CC1)N=C(c1cccc(Cl)c1F)C(=O)N2[C@H](C)c1ccc(C(=O)NCCC(=O)O)cc1
• InChI: InChI=1S/C28H31ClFN3O4/c1-3-18-11-14-28(15-12-18)32-25(21-5-4-6-22(29)24(21)30)27(37)33(28)17(2)19-7-9-20(10-8-19)26(36)31-16-13-23(34)35/h4-10,17-18H,3,11-16H2,1-2H3,(H,31,36)(H,34,35)/t17-,18?,28?/m1/s1
• InChIKey: SZZXHLSJXBQIIC-JKTWZELDSA-N
• XLogP: 5.37
• TPSA: 99.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.02
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[(1R)-1-[2-(3-chloro-2-fluorophenyl)-8-ethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid (CID 58352795) is 3-[[4-[(1R)-1-[2-(3-chloro-2-fluorophenyl)-8-ethyl-3-oxo-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-[2-(3-chloro-2-fluorophenyl)-8-ethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[(1R)-1-[2-(3-chloro-2-fluorophenyl)-8-ethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid is CCC1CCC2(CC1)N=C(c1cccc(Cl)c1F)C(=O)N2[C@H](C)c1ccc(C(=O)NCCC(=O)O)cc1.

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

The InChIKey is SZZXHLSJXBQIIC-JKTWZELDSA-N. The full InChI is InChI=1S/C28H31ClFN3O4/c1-3-18-11-14-28(15-12-18)32-25(21-5-4-6-22(29)24(21)30)27(37)33(28)17(2)19-7-9-20(10-8-19)26(36)31-16-13-23(34)35/h4-10,17-18H,3,11-16H2,1-2H3,(H,31,36)(H,34,35)/t17-,18?,28?/m1/s1.

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

3-[[4-[(1R)-1-[2-(3-chloro-2-fluorophenyl)-8-ethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid has a molecular weight of 528.02 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(1R)-1-[2-(3-chloro-2-fluorophenyl)-8-ethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 58352795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).