3-[[4-[(1R)-1-[8-tert-butyl-2-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid

C34H50N4O5 — CID 71202257

About 3-[[4-[(1R)-1-[8-tert-butyl-2-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid

3-[[4-[(1R)-1-[8-tert-butyl-2-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid (PubChem CID 71202257) has the molecular formula C34H50N4O5 and a molecular weight of 594.80 g/mol. Its IUPAC name is 3-[[4-[(1R)-1-[8-tert-butyl-2-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(1R)-1-[8-tert-butyl-2-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid
• PubChem CID: 71202257
• Molecular Formula: C34H50N4O5
• Molecular Weight: 594.80 g/mol
• Exact Mass: 594.38
• IUPAC Name: 3-[[4-[(1R)-1-[8-tert-butyl-2-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid
• SMILES: CC(C)(C)CC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(N2C[C@H]3CC2CO3)=NC12CCC(C(C)(C)C)CC2
• InChI: InChI=1S/C34H50N4O5/c1-32(2,3)15-13-27(22-7-9-23(10-8-22)30(41)35-18-14-28(39)40)38-31(42)29(37-20-26-19-25(37)21-43-26)36-34(38)16-11-24(12-17-34)33(4,5)6/h7-10,24-27H,11-21H2,1-6H3,(H,35,41)(H,39,40)/t24?,25?,26-,27-,34?/m1/s1
• InChIKey: QMAXYNJOJWLPFV-LAJNJRFVSA-N
• XLogP: 5.40
• TPSA: 111.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.80
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1R)-1-[8-tert-butyl-2-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[(1R)-1-[8-tert-butyl-2-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid (CID 71202257) is 3-[[4-[(1R)-1-[8-tert-butyl-2-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[(1R)-1-[8-tert-butyl-2-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[(1R)-1-[8-tert-butyl-2-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid is CC(C)(C)CC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(N2C[C@H]3CC2CO3)=NC12CCC(C(C)(C)C)CC2.

What is the InChIKey of 3-[[4-[(1R)-1-[8-tert-butyl-2-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid?

The InChIKey is QMAXYNJOJWLPFV-LAJNJRFVSA-N. The full InChI is InChI=1S/C34H50N4O5/c1-32(2,3)15-13-27(22-7-9-23(10-8-22)30(41)35-18-14-28(39)40)38-31(42)29(37-20-26-19-25(37)21-43-26)36-34(38)16-11-24(12-17-34)33(4,5)6/h7-10,24-27H,11-21H2,1-6H3,(H,35,41)(H,39,40)/t24?,25?,26-,27-,34?/m1/s1.

What are the key properties of 3-[[4-[(1R)-1-[8-tert-butyl-2-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid?

3-[[4-[(1R)-1-[8-tert-butyl-2-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid has a molecular weight of 594.80 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(1R)-1-[8-tert-butyl-2-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 71202257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).