tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-1-oxobutan-2-yl]carbamate

C47H59N7O6 — CID 153048442

About tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 153048442) has the molecular formula C47H59N7O6 and a molecular weight of 818.03 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 153048442
• Molecular Formula: C47H59N7O6
• Molecular Weight: 818.03 g/mol
• Exact Mass: 817.45
• IUPAC Name: tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC=C[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5C=CCN5C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[nH]4)cc3)cc2)C1
• InChI: InChI=1S/C47H59N7O6/c1-28(2)39(51-44(57)59-46(5,6)7)42(55)53-23-11-13-37(53)35-25-34(26-48-35)32-17-15-30(16-18-32)31-19-21-33(22-20-31)36-27-49-41(50-36)38-14-12-24-54(38)43(56)40(29(3)4)52-45(58)60-47(8,9)10/h11-22,26-29,37-40H,23-25H2,1-10H3,(H,49,50)(H,51,57)(H,52,58)/t37-,38-,39-,40-/m0/s1
• InChIKey: VHBSLROPVPEMCN-YKKXUYLKSA-N
• XLogP: 8.23
• TPSA: 158.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.03
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-1-oxobutan-2-yl]carbamate (CID 153048442) is tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC=C[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5C=CCN5C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[nH]4)cc3)cc2)C1.

What is the InChIKey of tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is VHBSLROPVPEMCN-YKKXUYLKSA-N. The full InChI is InChI=1S/C47H59N7O6/c1-28(2)39(51-44(57)59-46(5,6)7)42(55)53-23-11-13-37(53)35-25-34(26-48-35)32-17-15-30(16-18-32)31-19-21-33(22-20-31)36-27-49-41(50-36)38-14-12-24-54(38)43(56)40(29(3)4)52-45(58)60-47(8,9)10/h11-22,26-29,37-40H,23-25H2,1-10H3,(H,49,50)(H,51,57)(H,52,58)/t37-,38-,39-,40-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 818.03 g/mol, XLogP of 8.23, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 153048442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).