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

C36H47N5O4 — CID 58353542

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

3-[[4-[(1R)-1-[2-[3-[(Z)-2-amino-4-methyliminopent-2-en-3-yl]phenyl]-8-tert-butyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 58353542) has the molecular formula C36H47N5O4 and a molecular weight of 613.80 g/mol. Its IUPAC name is 3-[[4-[(1R)-1-[2-[3-[(Z)-2-amino-4-methyliminopent-2-en-3-yl]phenyl]-8-tert-butyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(1R)-1-[2-[3-[(Z)-2-amino-4-methyliminopent-2-en-3-yl]phenyl]-8-tert-butyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
• PubChem CID: 58353542
• Molecular Formula: C36H47N5O4
• Molecular Weight: 613.80 g/mol
• Exact Mass: 613.36
• IUPAC Name: 3-[[4-[(1R)-1-[2-[3-[(Z)-2-amino-4-methyliminopent-2-en-3-yl]phenyl]-8-tert-butyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
• SMILES: C/N=C(C)/C(=C(/C)N)c1cccc(C2=NC3(CCC(C(C)(C)C)CC3)N([C@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)C2=O)c1
• InChI: InChI=1S/C36H47N5O4/c1-22(37)31(23(2)38-7)27-9-8-10-28(21-27)32-34(45)41(36(40-32)18-15-29(16-19-36)35(4,5)6)24(3)25-11-13-26(14-12-25)33(44)39-20-17-30(42)43/h8-14,21,24,29H,15-20,37H2,1-7H3,(H,39,44)(H,42,43)/b31-22+,38-23+/t24-,29?,36?/m1/s1
• InChIKey: WORUEVOADWYSHY-RHCDTXIXSA-N
• XLogP: 6.00
• TPSA: 137.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.80
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1R)-1-[2-[3-[(Z)-2-amino-4-methyliminopent-2-en-3-yl]phenyl]-8-tert-butyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[(1R)-1-[2-[3-[(Z)-2-amino-4-methyliminopent-2-en-3-yl]phenyl]-8-tert-butyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid (CID 58353542) is 3-[[4-[(1R)-1-[2-[3-[(Z)-2-amino-4-methyliminopent-2-en-3-yl]phenyl]-8-tert-butyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[(1R)-1-[2-[3-[(Z)-2-amino-4-methyliminopent-2-en-3-yl]phenyl]-8-tert-butyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[(1R)-1-[2-[3-[(Z)-2-amino-4-methyliminopent-2-en-3-yl]phenyl]-8-tert-butyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid is C/N=C(C)/C(=C(/C)N)c1cccc(C2=NC3(CCC(C(C)(C)C)CC3)N([C@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)C2=O)c1.

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

The InChIKey is WORUEVOADWYSHY-RHCDTXIXSA-N. The full InChI is InChI=1S/C36H47N5O4/c1-22(37)31(23(2)38-7)27-9-8-10-28(21-27)32-34(45)41(36(40-32)18-15-29(16-19-36)35(4,5)6)24(3)25-11-13-26(14-12-25)33(44)39-20-17-30(42)43/h8-14,21,24,29H,15-20,37H2,1-7H3,(H,39,44)(H,42,43)/b31-22+,38-23+/t24-,29?,36?/m1/s1.

What are the key properties of 3-[[4-[(1R)-1-[2-[3-[(Z)-2-amino-4-methyliminopent-2-en-3-yl]phenyl]-8-tert-butyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid?

3-[[4-[(1R)-1-[2-[3-[(Z)-2-amino-4-methyliminopent-2-en-3-yl]phenyl]-8-tert-butyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid has a molecular weight of 613.80 g/mol, XLogP of 6.00, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(1R)-1-[2-[3-[(Z)-2-amino-4-methyliminopent-2-en-3-yl]phenyl]-8-tert-butyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 58353542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).