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

C29H35N3O4 — CID 58353274

IUPAC3-[[4-[(8-tert-butyl-3-oxo-2-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl)methyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)C1CCC2(CC1)N=C(c1ccccc1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C29H35N3O4/c1-28(2,3)23-13-16-29(17-14-23)31-25(21-7-5-4-6-8-21)27(36)32(29)19-20-9-11-22(12-10-20)26(35)30-18-15-24(33)34/h4-12,23H,13-19H2,1-3H3,(H,30,35)(H,33,34)
InChIKeyMMHFHXDUOBOVSW-UHFFFAOYSA-N
MW489.62 g/mol
LogP4.66
Rot. Bonds7

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

3-[[4-[(8-tert-butyl-3-oxo-2-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl)methyl]benzoyl]amino]propanoic acid (PubChem CID 58353274) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is 3-[[4-[(8-tert-butyl-3-oxo-2-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl)methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(8-tert-butyl-3-oxo-2-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl)methyl]benzoyl]amino]propanoic acid
PubChem CID58353274
Molecular FormulaC29H35N3O4
Molecular Weight489.62 g/mol
Exact Mass489.26
IUPAC Name3-[[4-[(8-tert-butyl-3-oxo-2-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl)methyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)C1CCC2(CC1)N=C(c1ccccc1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C29H35N3O4/c1-28(2,3)23-13-16-29(17-14-23)31-25(21-7-5-4-6-8-21)27(36)32(29)19-20-9-11-22(12-10-20)26(35)30-18-15-24(33)34/h4-12,23H,13-19H2,1-3H3,(H,30,35)(H,33,34)
InChIKeyMMHFHXDUOBOVSW-UHFFFAOYSA-N
XLogP4.66
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(8-tert-butyl-3-oxo-2-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl)methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(8-tert-butyl-3-oxo-2-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl)methyl]benzoyl]amino]propanoic acid (CID 58353274) is 3-[[4-[(8-tert-butyl-3-oxo-2-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl)methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(8-tert-butyl-3-oxo-2-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl)methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(8-tert-butyl-3-oxo-2-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl)methyl]benzoyl]amino]propanoic acid is CC(C)(C)C1CCC2(CC1)N=C(c1ccccc1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[(8-tert-butyl-3-oxo-2-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl)methyl]benzoyl]amino]propanoic acid?
The InChIKey is MMHFHXDUOBOVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4/c1-28(2,3)23-13-16-29(17-14-23)31-25(21-7-5-4-6-8-21)27(36)32(29)19-20-9-11-22(12-10-20)26(35)30-18-15-24(33)34/h4-12,23H,13-19H2,1-3H3,(H,30,35)(H,33,34).
What are the key properties of 3-[[4-[(8-tert-butyl-3-oxo-2-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl)methyl]benzoyl]amino]propanoic acid?
3-[[4-[(8-tert-butyl-3-oxo-2-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl)methyl]benzoyl]amino]propanoic acid has a molecular weight of 489.62 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(8-tert-butyl-3-oxo-2-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl)methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 58353274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).