tert-butyl 3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]imidazolidine-1-carboxylate

C46H57N9O8 — CID 66620196

About tert-butyl 3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]imidazolidine-1-carboxylate

tert-butyl 3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]imidazolidine-1-carboxylate (PubChem CID 66620196) has the molecular formula C46H57N9O8 and a molecular weight of 864.02 g/mol. Its IUPAC name is tert-butyl 3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]imidazolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]imidazolidine-1-carboxylate
• PubChem CID: 66620196
• Molecular Formula: C46H57N9O8
• Molecular Weight: 864.02 g/mol
• Exact Mass: 863.43
• IUPAC Name: tert-butyl 3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]imidazolidine-1-carboxylate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(C#Cc3ccc(-c4cnc(C5CN(C(=O)OC(C)(C)C)CN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C46H57N9O8/c1-27(2)37(51-43(58)61-8)41(56)54-22-10-11-35(54)39-47-23-33(49-39)31-18-14-29(15-19-31)12-13-30-16-20-32(21-17-30)34-24-48-40(50-34)36-25-53(45(60)63-46(5,6)7)26-55(36)42(57)38(28(3)4)52-44(59)62-9/h14-21,23-24,27-28,35-38H,10-11,22,25-26H2,1-9H3,(H,47,49)(H,48,50)(H,51,58)(H,52,59)
• InChIKey: QMHQUOKTDHLLMW-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 204.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.02
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]imidazolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]imidazolidine-1-carboxylate (CID 66620196) is tert-butyl 3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]imidazolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]imidazolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]imidazolidine-1-carboxylate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(C#Cc3ccc(-c4cnc(C5CN(C(=O)OC(C)(C)C)CN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of tert-butyl 3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]imidazolidine-1-carboxylate?

The InChIKey is QMHQUOKTDHLLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H57N9O8/c1-27(2)37(51-43(58)61-8)41(56)54-22-10-11-35(54)39-47-23-33(49-39)31-18-14-29(15-19-31)12-13-30-16-20-32(21-17-30)34-24-48-40(50-34)36-25-53(45(60)63-46(5,6)7)26-55(36)42(57)38(28(3)4)52-44(59)62-9/h14-21,23-24,27-28,35-38H,10-11,22,25-26H2,1-9H3,(H,47,49)(H,48,50)(H,51,58)(H,52,59).

What are the key properties of tert-butyl 3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]imidazolidine-1-carboxylate?

tert-butyl 3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]imidazolidine-1-carboxylate has a molecular weight of 864.02 g/mol, XLogP of 6.37, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]imidazolidine-1-carboxylate is sourced from PubChem (CID 66620196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).