benzyl 4-[4-[4-[2-[(2S)-1-[(2R)-2-formamidopropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazole-5-carboxylate

C39H41N7O4 — CID 143630643

About benzyl 4-[4-[4-[2-[(2S)-1-[(2R)-2-formamidopropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazole-5-carboxylate

benzyl 4-[4-[4-[2-[(2S)-1-[(2R)-2-formamidopropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazole-5-carboxylate (PubChem CID 143630643) has the molecular formula C39H41N7O4 and a molecular weight of 671.80 g/mol. Its IUPAC name is benzyl 4-[4-[4-[2-[(2S)-1-[(2R)-2-formamidopropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazole-5-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[4-[4-[2-[(2S)-1-[(2R)-2-formamidopropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazole-5-carboxylate
• PubChem CID: 143630643
• Molecular Formula: C39H41N7O4
• Molecular Weight: 671.80 g/mol
• Exact Mass: 671.32
• IUPAC Name: benzyl 4-[4-[4-[2-[(2S)-1-[(2R)-2-formamidopropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazole-5-carboxylate
• SMILES: C[C@@H](NC=O)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4nc([C@@H]5CCCN5C)[nH]c4C(=O)OCc4ccccc4)cc3)cc2)[nH]1
• InChI: InChI=1S/C39H41N7O4/c1-25(41-24-47)38(48)46-21-7-11-33(46)36-40-22-31(42-36)29-16-12-27(13-17-29)28-14-18-30(19-15-28)34-35(39(49)50-23-26-8-4-3-5-9-26)44-37(43-34)32-10-6-20-45(32)2/h3-5,8-9,12-19,22,24-25,32-33H,6-7,10-11,20-21,23H2,1-2H3,(H,40,42)(H,41,47)(H,43,44)/t25-,32+,33+/m1/s1
• InChIKey: YJSVIEYIIUJLCI-NRMCGMLCSA-N
• XLogP: 6.06
• TPSA: 136.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.80
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[4-[2-[(2S)-1-[(2R)-2-formamidopropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazole-5-carboxylate?

The IUPAC name of benzyl 4-[4-[4-[2-[(2S)-1-[(2R)-2-formamidopropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazole-5-carboxylate (CID 143630643) is benzyl 4-[4-[4-[2-[(2S)-1-[(2R)-2-formamidopropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazole-5-carboxylate.

What is the SMILES notation for benzyl 4-[4-[4-[2-[(2S)-1-[(2R)-2-formamidopropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazole-5-carboxylate?

The canonical SMILES for benzyl 4-[4-[4-[2-[(2S)-1-[(2R)-2-formamidopropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazole-5-carboxylate is C[C@@H](NC=O)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4nc([C@@H]5CCCN5C)[nH]c4C(=O)OCc4ccccc4)cc3)cc2)[nH]1.

What is the InChIKey of benzyl 4-[4-[4-[2-[(2S)-1-[(2R)-2-formamidopropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazole-5-carboxylate?

The InChIKey is YJSVIEYIIUJLCI-NRMCGMLCSA-N. The full InChI is InChI=1S/C39H41N7O4/c1-25(41-24-47)38(48)46-21-7-11-33(46)36-40-22-31(42-36)29-16-12-27(13-17-29)28-14-18-30(19-15-28)34-35(39(49)50-23-26-8-4-3-5-9-26)44-37(43-34)32-10-6-20-45(32)2/h3-5,8-9,12-19,22,24-25,32-33H,6-7,10-11,20-21,23H2,1-2H3,(H,40,42)(H,41,47)(H,43,44)/t25-,32+,33+/m1/s1.

What are the key properties of benzyl 4-[4-[4-[2-[(2S)-1-[(2R)-2-formamidopropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazole-5-carboxylate?

benzyl 4-[4-[4-[2-[(2S)-1-[(2R)-2-formamidopropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazole-5-carboxylate has a molecular weight of 671.80 g/mol, XLogP of 6.06, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[4-[4-[2-[(2S)-1-[(2R)-2-formamidopropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 143630643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).