tert-butyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C51H57N9O6 — CID 70862852

About tert-butyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

tert-butyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 70862852) has the molecular formula C51H57N9O6 and a molecular weight of 892.07 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 70862852
• Molecular Formula: C51H57N9O6
• Molecular Weight: 892.07 g/mol
• Exact Mass: 891.44
• IUPAC Name: tert-butyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC(C)(C)C)c5ccccc5)[nH]4)cn3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C51H57N9O6/c1-50(2,3)65-48(63)57-42(34-15-9-7-10-16-34)46(61)59-27-13-19-40(59)44-53-30-38(55-44)33-23-21-32(22-24-33)37-26-25-36(29-52-37)39-31-54-45(56-39)41-20-14-28-60(41)47(62)43(35-17-11-8-12-18-35)58-49(64)66-51(4,5)6/h7-12,15-18,21-26,29-31,40-43H,13-14,19-20,27-28H2,1-6H3,(H,53,55)(H,54,56)(H,57,63)(H,58,64)/t40-,41-,42-,43+/m0/s1
• InChIKey: IWEAISZTXYZXHD-VEGQPAGDSA-N
• XLogP: 9.39
• TPSA: 187.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.07
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of tert-butyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 70862852) is tert-butyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC(C)(C)C)c5ccccc5)[nH]4)cn3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of tert-butyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is IWEAISZTXYZXHD-VEGQPAGDSA-N. The full InChI is InChI=1S/C51H57N9O6/c1-50(2,3)65-48(63)57-42(34-15-9-7-10-16-34)46(61)59-27-13-19-40(59)44-53-30-38(55-44)33-23-21-32(22-24-33)37-26-25-36(29-52-37)39-31-54-45(56-39)41-20-14-28-60(41)47(62)43(35-17-11-8-12-18-35)58-49(64)66-51(4,5)6/h7-12,15-18,21-26,29-31,40-43H,13-14,19-20,27-28H2,1-6H3,(H,53,55)(H,54,56)(H,57,63)(H,58,64)/t40-,41-,42-,43+/m0/s1.

What are the key properties of tert-butyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

tert-butyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 892.07 g/mol, XLogP of 9.39, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 70862852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).