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

C33H52N4O4 — CID 71202210

About 3-[[4-[(1R)-1-[8-tert-butyl-2-[methyl(propan-2-yl)amino]-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-[methyl(propan-2-yl)amino]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid (PubChem CID 71202210) has the molecular formula C33H52N4O4 and a molecular weight of 568.80 g/mol. Its IUPAC name is 3-[[4-[(1R)-1-[8-tert-butyl-2-[methyl(propan-2-yl)amino]-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-[methyl(propan-2-yl)amino]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid
• PubChem CID: 71202210
• Molecular Formula: C33H52N4O4
• Molecular Weight: 568.80 g/mol
• Exact Mass: 568.40
• IUPAC Name: 3-[[4-[(1R)-1-[8-tert-butyl-2-[methyl(propan-2-yl)amino]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid
• SMILES: CC(C)N(C)C1=NC2(CCC(C(C)(C)C)CC2)N([C@H](CCC(C)(C)C)c2ccc(C(=O)NCCC(=O)O)cc2)C1=O
• InChI: InChI=1S/C33H52N4O4/c1-22(2)36(9)28-30(41)37(33(35-28)19-14-25(15-20-33)32(6,7)8)26(16-18-31(3,4)5)23-10-12-24(13-11-23)29(40)34-21-17-27(38)39/h10-13,22,25-26H,14-21H2,1-9H3,(H,34,40)(H,38,39)/t25?,26-,33?/m1/s1
• InChIKey: HIZDUQKIYASXRM-JPCFBQEJSA-N
• XLogP: 6.27
• TPSA: 102.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.80
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1R)-1-[8-tert-butyl-2-[methyl(propan-2-yl)amino]-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-[methyl(propan-2-yl)amino]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid (CID 71202210) is 3-[[4-[(1R)-1-[8-tert-butyl-2-[methyl(propan-2-yl)amino]-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-[methyl(propan-2-yl)amino]-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-[methyl(propan-2-yl)amino]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid is CC(C)N(C)C1=NC2(CCC(C(C)(C)C)CC2)N([C@H](CCC(C)(C)C)c2ccc(C(=O)NCCC(=O)O)cc2)C1=O.

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

The InChIKey is HIZDUQKIYASXRM-JPCFBQEJSA-N. The full InChI is InChI=1S/C33H52N4O4/c1-22(2)36(9)28-30(41)37(33(35-28)19-14-25(15-20-33)32(6,7)8)26(16-18-31(3,4)5)23-10-12-24(13-11-23)29(40)34-21-17-27(38)39/h10-13,22,25-26H,14-21H2,1-9H3,(H,34,40)(H,38,39)/t25?,26-,33?/m1/s1.

What are the key properties of 3-[[4-[(1R)-1-[8-tert-butyl-2-[methyl(propan-2-yl)amino]-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-[methyl(propan-2-yl)amino]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid has a molecular weight of 568.80 g/mol, XLogP of 6.27, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(1R)-1-[8-tert-butyl-2-[methyl(propan-2-yl)amino]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 71202210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).