benzyl 2-[[[(2S)-2-(methoxycarbonylamino)propanoyl]-propylamino]methyl]-4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylate

C44H50N8O8 — CID 130410218

About benzyl 2-[[[(2S)-2-(methoxycarbonylamino)propanoyl]-propylamino]methyl]-4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylate

benzyl 2-[[[(2S)-2-(methoxycarbonylamino)propanoyl]-propylamino]methyl]-4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylate (PubChem CID 130410218) has the molecular formula C44H50N8O8 and a molecular weight of 818.93 g/mol. Its IUPAC name is benzyl 2-[[[(2S)-2-(methoxycarbonylamino)propanoyl]-propylamino]methyl]-4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylate.

Molecular Properties

• Compound Name: benzyl 2-[[[(2S)-2-(methoxycarbonylamino)propanoyl]-propylamino]methyl]-4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylate
• PubChem CID: 130410218
• Molecular Formula: C44H50N8O8
• Molecular Weight: 818.93 g/mol
• Exact Mass: 818.38
• IUPAC Name: benzyl 2-[[[(2S)-2-(methoxycarbonylamino)propanoyl]-propylamino]methyl]-4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylate
• SMILES: CCCN(Cc1nc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](C)NC(=O)OC)[nH]4)cc3)cc2)c(C(=O)OCc2ccccc2)[nH]1)C(=O)[C@H](C)NC(=O)OC
• InChI: InChI=1S/C44H50N8O8/c1-6-22-51(40(53)27(2)46-43(56)58-4)25-36-49-37(38(50-36)42(55)60-26-29-11-8-7-9-12-29)33-20-16-31(17-21-33)30-14-18-32(19-15-30)34-24-45-39(48-34)35-13-10-23-52(35)41(54)28(3)47-44(57)59-5/h7-9,11-12,14-21,24,27-28,35H,6,10,13,22-23,25-26H2,1-5H3,(H,45,48)(H,46,56)(H,47,57)(H,49,50)/t27-,28+,35-/m0/s1
• InChIKey: ONONVJJSFGHSBI-UFEHBCDASA-N
• XLogP: 6.38
• TPSA: 200.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.93
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of benzyl 2-[[[(2S)-2-(methoxycarbonylamino)propanoyl]-propylamino]methyl]-4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylate (CID 130410218) is benzyl 2-[[[(2S)-2-(methoxycarbonylamino)propanoyl]-propylamino]methyl]-4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylate.

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

The canonical SMILES for benzyl 2-[[[(2S)-2-(methoxycarbonylamino)propanoyl]-propylamino]methyl]-4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylate is CCCN(Cc1nc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](C)NC(=O)OC)[nH]4)cc3)cc2)c(C(=O)OCc2ccccc2)[nH]1)C(=O)[C@H](C)NC(=O)OC.

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

The InChIKey is ONONVJJSFGHSBI-UFEHBCDASA-N. The full InChI is InChI=1S/C44H50N8O8/c1-6-22-51(40(53)27(2)46-43(56)58-4)25-36-49-37(38(50-36)42(55)60-26-29-11-8-7-9-12-29)33-20-16-31(17-21-33)30-14-18-32(19-15-30)34-24-45-39(48-34)35-13-10-23-52(35)41(54)28(3)47-44(57)59-5/h7-9,11-12,14-21,24,27-28,35H,6,10,13,22-23,25-26H2,1-5H3,(H,45,48)(H,46,56)(H,47,57)(H,49,50)/t27-,28+,35-/m0/s1.

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

benzyl 2-[[[(2S)-2-(methoxycarbonylamino)propanoyl]-propylamino]methyl]-4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylate has a molecular weight of 818.93 g/mol, XLogP of 6.38, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[[(2S)-2-(methoxycarbonylamino)propanoyl]-propylamino]methyl]-4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 130410218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).