3-[[4-[(8-tert-butyl-3-cyclohexyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-1-yl)methyl]benzoyl]amino]propanoic acid

C29H41N3O5 — CID 10414034

About 3-[[4-[(8-tert-butyl-3-cyclohexyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-1-yl)methyl]benzoyl]amino]propanoic acid

3-[[4-[(8-tert-butyl-3-cyclohexyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-1-yl)methyl]benzoyl]amino]propanoic acid (PubChem CID 10414034) has the molecular formula C29H41N3O5 and a molecular weight of 511.66 g/mol. Its IUPAC name is 3-[[4-[(8-tert-butyl-3-cyclohexyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-1-yl)methyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(8-tert-butyl-3-cyclohexyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-1-yl)methyl]benzoyl]amino]propanoic acid
• PubChem CID: 10414034
• Molecular Formula: C29H41N3O5
• Molecular Weight: 511.66 g/mol
• Exact Mass: 511.30
• IUPAC Name: 3-[[4-[(8-tert-butyl-3-cyclohexyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-1-yl)methyl]benzoyl]amino]propanoic acid
• SMILES: CC(C)(C)C1CCC2(CC1)C(=O)N(C1CCCCC1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1
• InChI: InChI=1S/C29H41N3O5/c1-28(2,3)22-13-16-29(17-14-22)26(36)32(23-7-5-4-6-8-23)27(37)31(29)19-20-9-11-21(12-10-20)25(35)30-18-15-24(33)34/h9-12,22-23H,4-8,13-19H2,1-3H3,(H,30,35)(H,33,34)
• InChIKey: SPWOSOYVYBUNAA-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.66
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(8-tert-butyl-3-cyclohexyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-1-yl)methyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[(8-tert-butyl-3-cyclohexyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-1-yl)methyl]benzoyl]amino]propanoic acid (CID 10414034) is 3-[[4-[(8-tert-butyl-3-cyclohexyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-1-yl)methyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[(8-tert-butyl-3-cyclohexyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-1-yl)methyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[(8-tert-butyl-3-cyclohexyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-1-yl)methyl]benzoyl]amino]propanoic acid is CC(C)(C)C1CCC2(CC1)C(=O)N(C1CCCCC1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1.

What is the InChIKey of 3-[[4-[(8-tert-butyl-3-cyclohexyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-1-yl)methyl]benzoyl]amino]propanoic acid?

The InChIKey is SPWOSOYVYBUNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O5/c1-28(2,3)22-13-16-29(17-14-22)26(36)32(23-7-5-4-6-8-23)27(37)31(29)19-20-9-11-21(12-10-20)25(35)30-18-15-24(33)34/h9-12,22-23H,4-8,13-19H2,1-3H3,(H,30,35)(H,33,34).

What are the key properties of 3-[[4-[(8-tert-butyl-3-cyclohexyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-1-yl)methyl]benzoyl]amino]propanoic acid?

3-[[4-[(8-tert-butyl-3-cyclohexyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-1-yl)methyl]benzoyl]amino]propanoic acid has a molecular weight of 511.66 g/mol, XLogP of 4.96, 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-cyclohexyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-1-yl)methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 10414034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).