2-amino-N-[(2R)-1-[[3-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide

C31H42N4O5 — CID 142137572

About 2-amino-N-[(2R)-1-[[3-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide

2-amino-N-[(2R)-1-[[3-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide (PubChem CID 142137572) has the molecular formula C31H42N4O5 and a molecular weight of 550.70 g/mol. Its IUPAC name is 2-amino-N-[(2R)-1-[[3-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-amino-N-[(2R)-1-[[3-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
• PubChem CID: 142137572
• Molecular Formula: C31H42N4O5
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.32
• IUPAC Name: 2-amino-N-[(2R)-1-[[3-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
• SMILES: C=C(/C=C\C(=C)C1=C(CNC(=O)[C@@H](COCc2ccccc2)NC(=O)C(C)(C)N)C2(CCCCC2)NC1=O)OC
• InChI: InChI=1S/C31H42N4O5/c1-21(14-15-22(2)39-5)26-24(31(35-28(26)37)16-10-7-11-17-31)18-33-27(36)25(34-29(38)30(3,4)32)20-40-19-23-12-8-6-9-13-23/h6,8-9,12-15,25H,1-2,7,10-11,16-20,32H2,3-5H3,(H,33,36)(H,34,38)(H,35,37)/b15-14-/t25-/m1/s1
• InChIKey: DAUWHXLFGFGUQC-IHXXNJTDSA-N
• XLogP: 2.94
• TPSA: 131.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2R)-1-[[3-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide?

The IUPAC name of 2-amino-N-[(2R)-1-[[3-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide (CID 142137572) is 2-amino-N-[(2R)-1-[[3-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide.

What is the SMILES notation for 2-amino-N-[(2R)-1-[[3-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide?

The canonical SMILES for 2-amino-N-[(2R)-1-[[3-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide is C=C(/C=C\C(=C)C1=C(CNC(=O)[C@@H](COCc2ccccc2)NC(=O)C(C)(C)N)C2(CCCCC2)NC1=O)OC.

What is the InChIKey of 2-amino-N-[(2R)-1-[[3-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide?

The InChIKey is DAUWHXLFGFGUQC-IHXXNJTDSA-N. The full InChI is InChI=1S/C31H42N4O5/c1-21(14-15-22(2)39-5)26-24(31(35-28(26)37)16-10-7-11-17-31)18-33-27(36)25(34-29(38)30(3,4)32)20-40-19-23-12-8-6-9-13-23/h6,8-9,12-15,25H,1-2,7,10-11,16-20,32H2,3-5H3,(H,33,36)(H,34,38)(H,35,37)/b15-14-/t25-/m1/s1.

What are the key properties of 2-amino-N-[(2R)-1-[[3-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide?

2-amino-N-[(2R)-1-[[3-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide has a molecular weight of 550.70 g/mol, XLogP of 2.94, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(2R)-1-[[3-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 142137572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).