methyl (3R)-4-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-4-oxo-3-phenylbutanoate

C50H49N7O7 — CID 138604748

About methyl (3R)-4-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-4-oxo-3-phenylbutanoate

methyl (3R)-4-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-4-oxo-3-phenylbutanoate (PubChem CID 138604748) has the molecular formula C50H49N7O7 and a molecular weight of 859.98 g/mol. Its IUPAC name is methyl (3R)-4-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-4-oxo-3-phenylbutanoate.

Molecular Properties

• Compound Name: methyl (3R)-4-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-4-oxo-3-phenylbutanoate
• PubChem CID: 138604748
• Molecular Formula: C50H49N7O7
• Molecular Weight: 859.98 g/mol
• Exact Mass: 859.37
• IUPAC Name: methyl (3R)-4-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-4-oxo-3-phenylbutanoate
• SMILES: COC(=O)C[C@@H](C(=O)N1CCCC[C@H]1c1ncc(-c2ccc(-c3cc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)ccc4o3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C50H49N7O7/c1-62-44(58)28-37(31-12-5-3-6-13-31)48(59)56-24-10-9-16-40(56)46-51-29-38(53-46)32-18-20-33(21-19-32)43-27-36-26-35(22-23-42(36)64-43)39-30-52-47(54-39)41-17-11-25-57(41)49(60)45(55-50(61)63-2)34-14-7-4-8-15-34/h3-8,12-15,18-23,26-27,29-30,37,40-41,45H,9-11,16-17,24-25,28H2,1-2H3,(H,51,53)(H,52,54)(H,55,61)/t37-,40+,41+,45-/m1/s1
• InChIKey: YLRPQVKQBDPWOE-SUMYBMDXSA-N
• XLogP: 9.04
• TPSA: 175.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.98
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-4-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-4-oxo-3-phenylbutanoate?

The IUPAC name of methyl (3R)-4-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-4-oxo-3-phenylbutanoate (CID 138604748) is methyl (3R)-4-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-4-oxo-3-phenylbutanoate.

What is the SMILES notation for methyl (3R)-4-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-4-oxo-3-phenylbutanoate?

The canonical SMILES for methyl (3R)-4-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-4-oxo-3-phenylbutanoate is COC(=O)C[C@@H](C(=O)N1CCCC[C@H]1c1ncc(-c2ccc(-c3cc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)ccc4o3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of methyl (3R)-4-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-4-oxo-3-phenylbutanoate?

The InChIKey is YLRPQVKQBDPWOE-SUMYBMDXSA-N. The full InChI is InChI=1S/C50H49N7O7/c1-62-44(58)28-37(31-12-5-3-6-13-31)48(59)56-24-10-9-16-40(56)46-51-29-38(53-46)32-18-20-33(21-19-32)43-27-36-26-35(22-23-42(36)64-43)39-30-52-47(54-39)41-17-11-25-57(41)49(60)45(55-50(61)63-2)34-14-7-4-8-15-34/h3-8,12-15,18-23,26-27,29-30,37,40-41,45H,9-11,16-17,24-25,28H2,1-2H3,(H,51,53)(H,52,54)(H,55,61)/t37-,40+,41+,45-/m1/s1.

What are the key properties of methyl (3R)-4-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-4-oxo-3-phenylbutanoate?

methyl (3R)-4-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-4-oxo-3-phenylbutanoate has a molecular weight of 859.98 g/mol, XLogP of 9.04, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-4-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-4-oxo-3-phenylbutanoate is sourced from PubChem (CID 138604748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).