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

C31H45N3O4 — CID 71202222

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

3-[[4-[(1R)-1-[8-tert-butyl-2-(cyclopropylmethyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid (PubChem CID 71202222) has the molecular formula C31H45N3O4 and a molecular weight of 523.72 g/mol. Its IUPAC name is 3-[[4-[(1R)-1-[8-tert-butyl-2-(cyclopropylmethyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(1R)-1-[8-tert-butyl-2-(cyclopropylmethyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid
• PubChem CID: 71202222
• Molecular Formula: C31H45N3O4
• Molecular Weight: 523.72 g/mol
• Exact Mass: 523.34
• IUPAC Name: 3-[[4-[(1R)-1-[8-tert-butyl-2-(cyclopropylmethyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid
• SMILES: CCCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(CC2CC2)=NC12CCC(C(C)(C)C)CC2
• InChI: InChI=1S/C31H45N3O4/c1-5-6-7-26(22-10-12-23(13-11-22)28(37)32-19-16-27(35)36)34-29(38)25(20-21-8-9-21)33-31(34)17-14-24(15-18-31)30(2,3)4/h10-13,21,24,26H,5-9,14-20H2,1-4H3,(H,32,37)(H,35,36)/t24?,26-,31?/m1/s1
• InChIKey: YCXJCAHKJRVKAL-YMTPMNICSA-N
• XLogP: 6.14
• TPSA: 99.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.72
LogP ≤ 5	6.14
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-(cyclopropylmethyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[(1R)-1-[8-tert-butyl-2-(cyclopropylmethyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid (CID 71202222) is 3-[[4-[(1R)-1-[8-tert-butyl-2-(cyclopropylmethyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid.

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

The canonical SMILES for 3-[[4-[(1R)-1-[8-tert-butyl-2-(cyclopropylmethyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid is CCCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(CC2CC2)=NC12CCC(C(C)(C)C)CC2.

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

The InChIKey is YCXJCAHKJRVKAL-YMTPMNICSA-N. The full InChI is InChI=1S/C31H45N3O4/c1-5-6-7-26(22-10-12-23(13-11-22)28(37)32-19-16-27(35)36)34-29(38)25(20-21-8-9-21)33-31(34)17-14-24(15-18-31)30(2,3)4/h10-13,21,24,26H,5-9,14-20H2,1-4H3,(H,32,37)(H,35,36)/t24?,26-,31?/m1/s1.

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

3-[[4-[(1R)-1-[8-tert-butyl-2-(cyclopropylmethyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid has a molecular weight of 523.72 g/mol, XLogP of 6.14, 11 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-(cyclopropylmethyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 71202222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).