1-[5-[4-[4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

C37H48N8O5 — CID 123385260

About 1-[5-[4-[4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

1-[5-[4-[4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide (PubChem CID 123385260) has the molecular formula C37H48N8O5 and a molecular weight of 684.84 g/mol. Its IUPAC name is 1-[5-[4-[4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[5-[4-[4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• PubChem CID: 123385260
• Molecular Formula: C37H48N8O5
• Molecular Weight: 684.84 g/mol
• Exact Mass: 684.37
• IUPAC Name: 1-[5-[4-[4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• SMILES: COCCNC(=O)C1CCCN1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)C(NC(O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C37H48N8O5/c1-23(2)32(43-37(48)50-4)35(47)44-18-5-7-30(44)33-39-21-28(41-33)26-13-9-24(10-14-26)25-11-15-27(16-12-25)29-22-40-36(42-29)45-19-6-8-31(45)34(46)38-17-20-49-3/h9-16,21-23,30-32,37,43,48H,5-8,17-20H2,1-4H3,(H,38,46)(H,39,41)(H,40,42)
• InChIKey: VLAICGKLAPXABE-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 160.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.84
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?

The IUPAC name of 1-[5-[4-[4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide (CID 123385260) is 1-[5-[4-[4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[5-[4-[4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[5-[4-[4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide is COCCNC(=O)C1CCCN1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)C(NC(O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of 1-[5-[4-[4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?

The InChIKey is VLAICGKLAPXABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N8O5/c1-23(2)32(43-37(48)50-4)35(47)44-18-5-7-30(44)33-39-21-28(41-33)26-13-9-24(10-14-26)25-11-15-27(16-12-25)29-22-40-36(42-29)45-19-6-8-31(45)34(46)38-17-20-49-3/h9-16,21-23,30-32,37,43,48H,5-8,17-20H2,1-4H3,(H,38,46)(H,39,41)(H,40,42).

What are the key properties of 1-[5-[4-[4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?

1-[5-[4-[4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide has a molecular weight of 684.84 g/mol, XLogP of 4.07, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-[4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 123385260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).