methyl (3S)-3-[1-[5-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate

C45H53N7O7 — CID 58566000

About methyl (3S)-3-[1-[5-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate

methyl (3S)-3-[1-[5-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate (PubChem CID 58566000) has the molecular formula C45H53N7O7 and a molecular weight of 803.96 g/mol. Its IUPAC name is methyl (3S)-3-[1-[5-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[1-[5-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate
• PubChem CID: 58566000
• Molecular Formula: C45H53N7O7
• Molecular Weight: 803.96 g/mol
• Exact Mass: 803.40
• IUPAC Name: methyl (3S)-3-[1-[5-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate
• SMILES: COC(=O)C[C@H](C(=O)N1CC2CCC1(c1ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)c5occc45)cc3)[nH]1)C2)C(C)C
• InChI: InChI=1S/C45H53N7O7/c1-25(2)33(20-37(53)57-5)41(54)52-24-27-15-17-45(52,21-27)43-47-22-34(49-43)29-11-9-28(10-12-29)30-13-14-32(39-31(30)16-19-59-39)35-23-46-40(48-35)36-8-7-18-51(36)42(55)38(26(3)4)50-44(56)58-6/h9-14,16,19,22-23,25-27,33,36,38H,7-8,15,17-18,20-21,24H2,1-6H3,(H,46,48)(H,47,49)(H,50,56)/t27?,33-,36-,38-,45?/m0/s1
• InChIKey: HVHNAUCUBBFQNN-ZBRNUAOMSA-N
• XLogP: 7.60
• TPSA: 175.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.96
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[1-[5-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate?

The IUPAC name of methyl (3S)-3-[1-[5-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate (CID 58566000) is methyl (3S)-3-[1-[5-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate.

What is the SMILES notation for methyl (3S)-3-[1-[5-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate?

The canonical SMILES for methyl (3S)-3-[1-[5-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1CC2CCC1(c1ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)c5occc45)cc3)[nH]1)C2)C(C)C.

What is the InChIKey of methyl (3S)-3-[1-[5-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate?

The InChIKey is HVHNAUCUBBFQNN-ZBRNUAOMSA-N. The full InChI is InChI=1S/C45H53N7O7/c1-25(2)33(20-37(53)57-5)41(54)52-24-27-15-17-45(52,21-27)43-47-22-34(49-43)29-11-9-28(10-12-29)30-13-14-32(39-31(30)16-19-59-39)35-23-46-40(48-35)36-8-7-18-51(36)42(55)38(26(3)4)50-44(56)58-6/h9-14,16,19,22-23,25-27,33,36,38H,7-8,15,17-18,20-21,24H2,1-6H3,(H,46,48)(H,47,49)(H,50,56)/t27?,33-,36-,38-,45?/m0/s1.

What are the key properties of methyl (3S)-3-[1-[5-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate?

methyl (3S)-3-[1-[5-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate has a molecular weight of 803.96 g/mol, XLogP of 7.60, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[1-[5-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 58566000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).