3-[[4-[(1R)-1-[2-[3-(difluoromethoxy)phenyl]-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid

C34H43F2N3O5 — CID 58353702

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

3-[[4-[(1R)-1-[2-[3-(difluoromethoxy)phenyl]-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid (PubChem CID 58353702) has the molecular formula C34H43F2N3O5 and a molecular weight of 611.73 g/mol. Its IUPAC name is 3-[[4-[(1R)-1-[2-[3-(difluoromethoxy)phenyl]-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(1R)-1-[2-[3-(difluoromethoxy)phenyl]-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid
• PubChem CID: 58353702
• Molecular Formula: C34H43F2N3O5
• Molecular Weight: 611.73 g/mol
• Exact Mass: 611.32
• IUPAC Name: 3-[[4-[(1R)-1-[2-[3-(difluoromethoxy)phenyl]-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid
• SMILES: CCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cccc(OC(F)F)c2)=NC12CCC(C(C)(C)CC)CC2
• InChI: InChI=1S/C34H43F2N3O5/c1-5-8-27(22-11-13-23(14-12-22)30(42)37-20-17-28(40)41)39-31(43)29(24-9-7-10-26(21-24)44-32(35)36)38-34(39)18-15-25(16-19-34)33(3,4)6-2/h7,9-14,21,25,27,32H,5-6,8,15-20H2,1-4H3,(H,37,42)(H,40,41)/t25?,27-,34?/m1/s1
• InChIKey: PBIQBCJBEUFEIB-YUDZBJCPSA-N
• XLogP: 6.99
• TPSA: 108.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.73
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[(1R)-1-[2-[3-(difluoromethoxy)phenyl]-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid (CID 58353702) is 3-[[4-[(1R)-1-[2-[3-(difluoromethoxy)phenyl]-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[(1R)-1-[2-[3-(difluoromethoxy)phenyl]-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[(1R)-1-[2-[3-(difluoromethoxy)phenyl]-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid is CCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cccc(OC(F)F)c2)=NC12CCC(C(C)(C)CC)CC2.

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

The InChIKey is PBIQBCJBEUFEIB-YUDZBJCPSA-N. The full InChI is InChI=1S/C34H43F2N3O5/c1-5-8-27(22-11-13-23(14-12-22)30(42)37-20-17-28(40)41)39-31(43)29(24-9-7-10-26(21-24)44-32(35)36)38-34(39)18-15-25(16-19-34)33(3,4)6-2/h7,9-14,21,25,27,32H,5-6,8,15-20H2,1-4H3,(H,37,42)(H,40,41)/t25?,27-,34?/m1/s1.

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

3-[[4-[(1R)-1-[2-[3-(difluoromethoxy)phenyl]-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid has a molecular weight of 611.73 g/mol, XLogP of 6.99, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(1R)-1-[2-[3-(difluoromethoxy)phenyl]-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 58353702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).