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

C38H53N3O5 — CID 58353251

IUPAC3-[[4-[(1R)-1-[8-tert-butyl-3-oxo-2-(3-propan-2-yloxyphenyl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid
SMILESCC(C)Oc1cccc(C2=NC3(CCC(C(C)(C)C)CC3)N([C@H](CCC(C)(C)C)c3ccc(C(=O)NCCC(=O)O)cc3)C2=O)c1
InChIInChI=1S/C38H53N3O5/c1-25(2)46-30-11-9-10-28(24-30)33-35(45)41(38(40-33)21-16-29(17-22-38)37(6,7)8)31(18-20-36(3,4)5)26-12-14-27(15-13-26)34(44)39-23-19-32(42)43/h9-15,24-25,29,31H,16-23H2,1-8H3,(H,39,44)(H,42,43)/t29?,31-,38?/m1/s1
InChIKeyUUGMNDFSJRNALX-XMADVBIQSA-N
MW631.86 g/mol
LogP7.81
Rot. Bonds11

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

3-[[4-[(1R)-1-[8-tert-butyl-3-oxo-2-(3-propan-2-yloxyphenyl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid (PubChem CID 58353251) has the molecular formula C38H53N3O5 and a molecular weight of 631.86 g/mol. Its IUPAC name is 3-[[4-[(1R)-1-[8-tert-butyl-3-oxo-2-(3-propan-2-yloxyphenyl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(1R)-1-[8-tert-butyl-3-oxo-2-(3-propan-2-yloxyphenyl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid
PubChem CID58353251
Molecular FormulaC38H53N3O5
Molecular Weight631.86 g/mol
Exact Mass631.40
IUPAC Name3-[[4-[(1R)-1-[8-tert-butyl-3-oxo-2-(3-propan-2-yloxyphenyl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid
SMILESCC(C)Oc1cccc(C2=NC3(CCC(C(C)(C)C)CC3)N([C@H](CCC(C)(C)C)c3ccc(C(=O)NCCC(=O)O)cc3)C2=O)c1
InChIInChI=1S/C38H53N3O5/c1-25(2)46-30-11-9-10-28(24-30)33-35(45)41(38(40-33)21-16-29(17-22-38)37(6,7)8)31(18-20-36(3,4)5)26-12-14-27(15-13-26)34(44)39-23-19-32(42)43/h9-15,24-25,29,31H,16-23H2,1-8H3,(H,39,44)(H,42,43)/t29?,31-,38?/m1/s1
InChIKeyUUGMNDFSJRNALX-XMADVBIQSA-N
XLogP7.81
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.86
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1R)-1-[8-tert-butyl-3-oxo-2-(3-propan-2-yloxyphenyl)-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-3-oxo-2-(3-propan-2-yloxyphenyl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid (CID 58353251) is 3-[[4-[(1R)-1-[8-tert-butyl-3-oxo-2-(3-propan-2-yloxyphenyl)-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-3-oxo-2-(3-propan-2-yloxyphenyl)-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-3-oxo-2-(3-propan-2-yloxyphenyl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid is CC(C)Oc1cccc(C2=NC3(CCC(C(C)(C)C)CC3)N([C@H](CCC(C)(C)C)c3ccc(C(=O)NCCC(=O)O)cc3)C2=O)c1.
What is the InChIKey of 3-[[4-[(1R)-1-[8-tert-butyl-3-oxo-2-(3-propan-2-yloxyphenyl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid?
The InChIKey is UUGMNDFSJRNALX-XMADVBIQSA-N. The full InChI is InChI=1S/C38H53N3O5/c1-25(2)46-30-11-9-10-28(24-30)33-35(45)41(38(40-33)21-16-29(17-22-38)37(6,7)8)31(18-20-36(3,4)5)26-12-14-27(15-13-26)34(44)39-23-19-32(42)43/h9-15,24-25,29,31H,16-23H2,1-8H3,(H,39,44)(H,42,43)/t29?,31-,38?/m1/s1.
What are the key properties of 3-[[4-[(1R)-1-[8-tert-butyl-3-oxo-2-(3-propan-2-yloxyphenyl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid?
3-[[4-[(1R)-1-[8-tert-butyl-3-oxo-2-(3-propan-2-yloxyphenyl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid has a molecular weight of 631.86 g/mol, XLogP of 7.81, 11 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-3-oxo-2-(3-propan-2-yloxyphenyl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 58353251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).