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

C31H37ClFN3O4 — CID 58353218

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

3-[[4-[(1R)-1-[8-tert-butyl-2-(3-chloro-5-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoic acid (PubChem CID 58353218) has the molecular formula C31H37ClFN3O4 and a molecular weight of 570.11 g/mol. Its IUPAC name is 3-[[4-[(1R)-1-[8-tert-butyl-2-(3-chloro-5-fluorophenyl)-3-oxo-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-2-(3-chloro-5-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoic acid
• PubChem CID: 58353218
• Molecular Formula: C31H37ClFN3O4
• Molecular Weight: 570.11 g/mol
• Exact Mass: 569.25
• IUPAC Name: 3-[[4-[(1R)-1-[8-tert-butyl-2-(3-chloro-5-fluorophenyl)-3-oxo-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(c2cc(F)cc(Cl)c2)=NC12CCC(C(C)(C)C)CC2
• InChI: InChI=1S/C31H37ClFN3O4/c1-5-25(19-6-8-20(9-7-19)28(39)34-15-12-26(37)38)36-29(40)27(21-16-23(32)18-24(33)17-21)35-31(36)13-10-22(11-14-31)30(2,3)4/h6-9,16-18,22,25H,5,10-15H2,1-4H3,(H,34,39)(H,37,38)/t22?,25-,31?/m1/s1
• InChIKey: QUBJDUVDPJMRAI-ZBYWYFIHSA-N
• XLogP: 6.40
• TPSA: 99.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.11
LogP ≤ 5	6.40
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-fluorophenyl)-3-oxo-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-2-(3-chloro-5-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoic acid (CID 58353218) is 3-[[4-[(1R)-1-[8-tert-butyl-2-(3-chloro-5-fluorophenyl)-3-oxo-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-2-(3-chloro-5-fluorophenyl)-3-oxo-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-2-(3-chloro-5-fluorophenyl)-3-oxo-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(c2cc(F)cc(Cl)c2)=NC12CCC(C(C)(C)C)CC2.

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

The InChIKey is QUBJDUVDPJMRAI-ZBYWYFIHSA-N. The full InChI is InChI=1S/C31H37ClFN3O4/c1-5-25(19-6-8-20(9-7-19)28(39)34-15-12-26(37)38)36-29(40)27(21-16-23(32)18-24(33)17-21)35-31(36)13-10-22(11-14-31)30(2,3)4/h6-9,16-18,22,25H,5,10-15H2,1-4H3,(H,34,39)(H,37,38)/t22?,25-,31?/m1/s1.

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

3-[[4-[(1R)-1-[8-tert-butyl-2-(3-chloro-5-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoic acid has a molecular weight of 570.11 g/mol, XLogP of 6.40, 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-[8-tert-butyl-2-(3-chloro-5-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 58353218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).