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

C31H37Cl2N3O4 — CID 58352868

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

3-[[4-[1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propan-2-yl]benzoyl]amino]propanoic acid (PubChem CID 58352868) has the molecular formula C31H37Cl2N3O4 and a molecular weight of 586.56 g/mol. Its IUPAC name is 3-[[4-[1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propan-2-yl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propan-2-yl]benzoyl]amino]propanoic acid
• PubChem CID: 58352868
• Molecular Formula: C31H37Cl2N3O4
• Molecular Weight: 586.56 g/mol
• Exact Mass: 585.22
• IUPAC Name: 3-[[4-[1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propan-2-yl]benzoyl]amino]propanoic acid
• SMILES: CC(CN1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CCC(C(C)(C)C)CC2)c1ccc(C(=O)NCCC(=O)O)cc1
• InChI: InChI=1S/C31H37Cl2N3O4/c1-19(20-5-7-21(8-6-20)28(39)34-14-11-26(37)38)18-36-29(40)27(22-15-24(32)17-25(33)16-22)35-31(36)12-9-23(10-13-31)30(2,3)4/h5-8,15-17,19,23H,9-14,18H2,1-4H3,(H,34,39)(H,37,38)
• InChIKey: XKKGFXATXJLNRX-UHFFFAOYSA-N
• XLogP: 6.57
• 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	586.56
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propan-2-yl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propan-2-yl]benzoyl]amino]propanoic acid (CID 58352868) is 3-[[4-[1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propan-2-yl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propan-2-yl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propan-2-yl]benzoyl]amino]propanoic acid is CC(CN1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CCC(C(C)(C)C)CC2)c1ccc(C(=O)NCCC(=O)O)cc1.

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

The InChIKey is XKKGFXATXJLNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37Cl2N3O4/c1-19(20-5-7-21(8-6-20)28(39)34-14-11-26(37)38)18-36-29(40)27(22-15-24(32)17-25(33)16-22)35-31(36)12-9-23(10-13-31)30(2,3)4/h5-8,15-17,19,23H,9-14,18H2,1-4H3,(H,34,39)(H,37,38).

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

3-[[4-[1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propan-2-yl]benzoyl]amino]propanoic acid has a molecular weight of 586.56 g/mol, XLogP of 6.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propan-2-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 58352868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).