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

C51H61N7O7 — CID 90977954

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

tert-butyl N-[2-[2-[5-[4-[4-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]pentylcarbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 90977954) has the molecular formula C51H61N7O7 and a molecular weight of 884.09 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[5-[4-[4-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]pentylcarbamoyl]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-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]pentylcarbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 90977954
• Molecular Formula: C51H61N7O7
• Molecular Weight: 884.09 g/mol
• Exact Mass: 883.46
• IUPAC Name: tert-butyl N-[2-[2-[5-[4-[4-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]pentylcarbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(C(=O)NCCCCCNC(=O)c1ccc(-c2ccc(-c3cnc(C4CCCN4C(=O)C(NC(=O)OC(C)(C)C)c4ccccc4)[nH]3)cc2)cc1)c1ccccc1
• InChI: InChI=1S/C51H61N7O7/c1-50(2,3)64-48(62)56-42(37-17-10-7-11-18-37)46(60)53-31-15-9-14-30-52-45(59)39-28-24-35(25-29-39)34-22-26-36(27-23-34)40-33-54-44(55-40)41-21-16-32-58(41)47(61)43(38-19-12-8-13-20-38)57-49(63)65-51(4,5)6/h7-8,10-13,17-20,22-29,33,41-43H,9,14-16,21,30-32H2,1-6H3,(H,52,59)(H,53,60)(H,54,55)(H,56,62)(H,57,63)
• InChIKey: TWMRBMKZNSGPQL-UHFFFAOYSA-N
• XLogP: 8.96
• TPSA: 183.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.09
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[5-[4-[4-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]pentylcarbamoyl]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-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]pentylcarbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 90977954) is tert-butyl N-[2-[2-[5-[4-[4-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]pentylcarbamoyl]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-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]pentylcarbamoyl]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-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]pentylcarbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is CC(C)(C)OC(=O)NC(C(=O)NCCCCCNC(=O)c1ccc(-c2ccc(-c3cnc(C4CCCN4C(=O)C(NC(=O)OC(C)(C)C)c4ccccc4)[nH]3)cc2)cc1)c1ccccc1.

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

The InChIKey is TWMRBMKZNSGPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H61N7O7/c1-50(2,3)64-48(62)56-42(37-17-10-7-11-18-37)46(60)53-31-15-9-14-30-52-45(59)39-28-24-35(25-29-39)34-22-26-36(27-23-34)40-33-54-44(55-40)41-21-16-32-58(41)47(61)43(38-19-12-8-13-20-38)57-49(63)65-51(4,5)6/h7-8,10-13,17-20,22-29,33,41-43H,9,14-16,21,30-32H2,1-6H3,(H,52,59)(H,53,60)(H,54,55)(H,56,62)(H,57,63).

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

tert-butyl N-[2-[2-[5-[4-[4-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]pentylcarbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 884.09 g/mol, XLogP of 8.96, 16 rotatable bonds, 5 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-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]pentylcarbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 90977954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).