1-[1-(2-amino-4-ethenylhepta-4,6-dienoyl)pyrrolidine-2-carbonyl]-N-(4-hydroxy-1-phenylpentan-2-yl)pyrrolidine-2-carboxamide

C30H42N4O4 — CID 123257620

About 1-[1-(2-amino-4-ethenylhepta-4,6-dienoyl)pyrrolidine-2-carbonyl]-N-(4-hydroxy-1-phenylpentan-2-yl)pyrrolidine-2-carboxamide

1-[1-(2-amino-4-ethenylhepta-4,6-dienoyl)pyrrolidine-2-carbonyl]-N-(4-hydroxy-1-phenylpentan-2-yl)pyrrolidine-2-carboxamide (PubChem CID 123257620) has the molecular formula C30H42N4O4 and a molecular weight of 522.69 g/mol. Its IUPAC name is 1-[1-(2-amino-4-ethenylhepta-4,6-dienoyl)pyrrolidine-2-carbonyl]-N-(4-hydroxy-1-phenylpentan-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[1-(2-amino-4-ethenylhepta-4,6-dienoyl)pyrrolidine-2-carbonyl]-N-(4-hydroxy-1-phenylpentan-2-yl)pyrrolidine-2-carboxamide
• PubChem CID: 123257620
• Molecular Formula: C30H42N4O4
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.32
• IUPAC Name: 1-[1-(2-amino-4-ethenylhepta-4,6-dienoyl)pyrrolidine-2-carbonyl]-N-(4-hydroxy-1-phenylpentan-2-yl)pyrrolidine-2-carboxamide
• SMILES: C=CC=C(C=C)CC(N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)CC(C)O
• InChI: InChI=1S/C30H42N4O4/c1-4-11-22(5-2)20-25(31)29(37)34-17-10-15-27(34)30(38)33-16-9-14-26(33)28(36)32-24(18-21(3)35)19-23-12-7-6-8-13-23/h4-8,11-13,21,24-27,35H,1-2,9-10,14-20,31H2,3H3,(H,32,36)
• InChIKey: NSWXOMOYCIBOSO-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 115.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-amino-4-ethenylhepta-4,6-dienoyl)pyrrolidine-2-carbonyl]-N-(4-hydroxy-1-phenylpentan-2-yl)pyrrolidine-2-carboxamide?

The IUPAC name of 1-[1-(2-amino-4-ethenylhepta-4,6-dienoyl)pyrrolidine-2-carbonyl]-N-(4-hydroxy-1-phenylpentan-2-yl)pyrrolidine-2-carboxamide (CID 123257620) is 1-[1-(2-amino-4-ethenylhepta-4,6-dienoyl)pyrrolidine-2-carbonyl]-N-(4-hydroxy-1-phenylpentan-2-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[1-(2-amino-4-ethenylhepta-4,6-dienoyl)pyrrolidine-2-carbonyl]-N-(4-hydroxy-1-phenylpentan-2-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[1-(2-amino-4-ethenylhepta-4,6-dienoyl)pyrrolidine-2-carbonyl]-N-(4-hydroxy-1-phenylpentan-2-yl)pyrrolidine-2-carboxamide is C=CC=C(C=C)CC(N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)CC(C)O.

What is the InChIKey of 1-[1-(2-amino-4-ethenylhepta-4,6-dienoyl)pyrrolidine-2-carbonyl]-N-(4-hydroxy-1-phenylpentan-2-yl)pyrrolidine-2-carboxamide?

The InChIKey is NSWXOMOYCIBOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O4/c1-4-11-22(5-2)20-25(31)29(37)34-17-10-15-27(34)30(38)33-16-9-14-26(33)28(36)32-24(18-21(3)35)19-23-12-7-6-8-13-23/h4-8,11-13,21,24-27,35H,1-2,9-10,14-20,31H2,3H3,(H,32,36).

What are the key properties of 1-[1-(2-amino-4-ethenylhepta-4,6-dienoyl)pyrrolidine-2-carbonyl]-N-(4-hydroxy-1-phenylpentan-2-yl)pyrrolidine-2-carboxamide?

1-[1-(2-amino-4-ethenylhepta-4,6-dienoyl)pyrrolidine-2-carbonyl]-N-(4-hydroxy-1-phenylpentan-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 522.69 g/mol, XLogP of 2.48, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2-amino-4-ethenylhepta-4,6-dienoyl)pyrrolidine-2-carbonyl]-N-(4-hydroxy-1-phenylpentan-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 123257620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).