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

C52H63N7O7 — CID 91478766

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

tert-butyl N-[2-hydroxy-2-[2-[1-[4-[4-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-phenylethyl]carbamate (PubChem CID 91478766) has the molecular formula C52H63N7O7 and a molecular weight of 898.12 g/mol. Its IUPAC name is tert-butyl N-[2-hydroxy-2-[2-[1-[4-[4-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-hydroxy-2-[2-[1-[4-[4-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-phenylethyl]carbamate
• PubChem CID: 91478766
• Molecular Formula: C52H63N7O7
• Molecular Weight: 898.12 g/mol
• Exact Mass: 897.48
• IUPAC Name: tert-butyl N-[2-hydroxy-2-[2-[1-[4-[4-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-phenylethyl]carbamate
• SMILES: CC(NC(=O)C1CCCN1C(O)C(NC(=O)OC(C)(C)C)c1ccccc1)c1ccc(-c2ccc(-c3cnc(C4CCCN4C(=O)C(NC(=O)OC(C)(C)C)c4ccccc4)[nH]3)cc2)cc1
• InChI: InChI=1S/C52H63N7O7/c1-33(54-46(60)42-21-15-31-59(42)48(62)44(39-18-12-9-13-19-39)57-50(64)66-52(5,6)7)34-22-24-35(25-23-34)36-26-28-37(29-27-36)40-32-53-45(55-40)41-20-14-30-58(41)47(61)43(38-16-10-8-11-17-38)56-49(63)65-51(2,3)4/h8-13,16-19,22-29,32-33,41-44,48,62H,14-15,20-21,30-31H2,1-7H3,(H,53,55)(H,54,60)(H,56,63)(H,57,64)
• InChIKey: VQXCFJJGPYSZRP-UHFFFAOYSA-N
• XLogP: 8.90
• TPSA: 178.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.12
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[2-hydroxy-2-[2-[1-[4-[4-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-phenylethyl]carbamate (CID 91478766) is tert-butyl N-[2-hydroxy-2-[2-[1-[4-[4-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-phenylethyl]carbamate.

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

The canonical SMILES for tert-butyl N-[2-hydroxy-2-[2-[1-[4-[4-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-phenylethyl]carbamate is CC(NC(=O)C1CCCN1C(O)C(NC(=O)OC(C)(C)C)c1ccccc1)c1ccc(-c2ccc(-c3cnc(C4CCCN4C(=O)C(NC(=O)OC(C)(C)C)c4ccccc4)[nH]3)cc2)cc1.

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

The InChIKey is VQXCFJJGPYSZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H63N7O7/c1-33(54-46(60)42-21-15-31-59(42)48(62)44(39-18-12-9-13-19-39)57-50(64)66-52(5,6)7)34-22-24-35(25-23-34)36-26-28-37(29-27-36)40-32-53-45(55-40)41-20-14-30-58(41)47(61)43(38-16-10-8-11-17-38)56-49(63)65-51(2,3)4/h8-13,16-19,22-29,32-33,41-44,48,62H,14-15,20-21,30-31H2,1-7H3,(H,53,55)(H,54,60)(H,56,63)(H,57,64).

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

tert-butyl N-[2-hydroxy-2-[2-[1-[4-[4-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-phenylethyl]carbamate has a molecular weight of 898.12 g/mol, XLogP of 8.90, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-hydroxy-2-[2-[1-[4-[4-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-phenylethyl]carbamate is sourced from PubChem (CID 91478766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).