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

C33H41N3O4 — CID 58352925

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

3-[[4-[(1R)-1-[8-tert-butyl-2-(3-cyclopropylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 58352925) has the molecular formula C33H41N3O4 and a molecular weight of 543.71 g/mol. Its IUPAC name is 3-[[4-[(1R)-1-[8-tert-butyl-2-(3-cyclopropylphenyl)-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-[8-tert-butyl-2-(3-cyclopropylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
• PubChem CID: 58352925
• Molecular Formula: C33H41N3O4
• Molecular Weight: 543.71 g/mol
• Exact Mass: 543.31
• IUPAC Name: 3-[[4-[(1R)-1-[8-tert-butyl-2-(3-cyclopropylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
• SMILES: C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cccc(C3CC3)c2)=NC12CCC(C(C)(C)C)CC2
• InChI: InChI=1S/C33H41N3O4/c1-21(22-8-12-24(13-9-22)30(39)34-19-16-28(37)38)36-31(40)29(26-7-5-6-25(20-26)23-10-11-23)35-33(36)17-14-27(15-18-33)32(2,3)4/h5-9,12-13,20-21,23,27H,10-11,14-19H2,1-4H3,(H,34,39)(H,37,38)/t21-,27?,33?/m1/s1
• InChIKey: DSJZCCXIYRELAE-PPKJCWTGSA-N
• XLogP: 6.09
• 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	543.71
LogP ≤ 5	6.09
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-cyclopropylphenyl)-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-[8-tert-butyl-2-(3-cyclopropylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid (CID 58352925) is 3-[[4-[(1R)-1-[8-tert-butyl-2-(3-cyclopropylphenyl)-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-[8-tert-butyl-2-(3-cyclopropylphenyl)-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-[8-tert-butyl-2-(3-cyclopropylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid is C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cccc(C3CC3)c2)=NC12CCC(C(C)(C)C)CC2.

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

The InChIKey is DSJZCCXIYRELAE-PPKJCWTGSA-N. The full InChI is InChI=1S/C33H41N3O4/c1-21(22-8-12-24(13-9-22)30(39)34-19-16-28(37)38)36-31(40)29(26-7-5-6-25(20-26)23-10-11-23)35-33(36)17-14-27(15-18-33)32(2,3)4/h5-9,12-13,20-21,23,27H,10-11,14-19H2,1-4H3,(H,34,39)(H,37,38)/t21-,27?,33?/m1/s1.

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

3-[[4-[(1R)-1-[8-tert-butyl-2-(3-cyclopropylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid has a molecular weight of 543.71 g/mol, XLogP of 6.09, 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-cyclopropylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 58352925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).