tert-butyl N-[2-[2-[5-[4-[4-[2-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C50H58N8O6 — CID 123646507

About tert-butyl N-[2-[2-[5-[4-[4-[2-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

tert-butyl N-[2-[2-[5-[4-[4-[2-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 123646507) has the molecular formula C50H58N8O6 and a molecular weight of 867.06 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[5-[4-[4-[2-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[5-[4-[4-[2-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 123646507
• Molecular Formula: C50H58N8O6
• Molecular Weight: 867.06 g/mol
• Exact Mass: 866.45
• IUPAC Name: tert-butyl N-[2-[2-[5-[4-[4-[2-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: CCC(NC(=O)OC(C)(C)C)C(=O)N1CCCC1c1ncc(C#Cc2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC(C)(C)C)c5ccccc5)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C50H58N8O6/c1-8-38(55-47(61)63-49(2,3)4)45(59)57-28-12-16-40(57)43-51-30-37(53-43)27-20-32-18-21-33(22-19-32)34-23-25-35(26-24-34)39-31-52-44(54-39)41-17-13-29-58(41)46(60)42(36-14-10-9-11-15-36)56-48(62)64-50(5,6)7/h9-11,14-15,18-19,21-26,30-31,38,40-42H,8,12-13,16-17,28-29H2,1-7H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62)
• InChIKey: WZNQRDRSBXZORO-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.06
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[5-[4-[4-[2-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[5-[4-[4-[2-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 123646507) is tert-butyl N-[2-[2-[5-[4-[4-[2-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[5-[4-[4-[2-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[5-[4-[4-[2-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is CCC(NC(=O)OC(C)(C)C)C(=O)N1CCCC1c1ncc(C#Cc2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC(C)(C)C)c5ccccc5)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of tert-butyl N-[2-[2-[5-[4-[4-[2-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is WZNQRDRSBXZORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H58N8O6/c1-8-38(55-47(61)63-49(2,3)4)45(59)57-28-12-16-40(57)43-51-30-37(53-43)27-20-32-18-21-33(22-19-32)34-23-25-35(26-24-34)39-31-52-44(54-39)41-17-13-29-58(41)46(60)42(36-14-10-9-11-15-36)56-48(62)64-50(5,6)7/h9-11,14-15,18-19,21-26,30-31,38,40-42H,8,12-13,16-17,28-29H2,1-7H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62).

What are the key properties of tert-butyl N-[2-[2-[5-[4-[4-[2-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

tert-butyl N-[2-[2-[5-[4-[4-[2-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 867.06 g/mol, XLogP of 8.76, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[5-[4-[4-[2-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 123646507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).