methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-7-yl]-1-benzofuran-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H50N8O8 — CID 58566214

About methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-7-yl]-1-benzofuran-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-7-yl]-1-benzofuran-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58566214) has the molecular formula C44H50N8O8 and a molecular weight of 818.93 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-7-yl]-1-benzofuran-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-7-yl]-1-benzofuran-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58566214
• Molecular Formula: C44H50N8O8
• Molecular Weight: 818.93 g/mol
• Exact Mass: 818.38
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-7-yl]-1-benzofuran-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=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)[nH]4)c4ccoc34)c3occc23)[nH]1)C(C)C
• InChI: InChI=1S/C44H50N8O8/c1-23(2)35(49-43(55)57-5)41(53)51-17-7-9-33(51)39-45-21-31(47-39)25-11-13-27(37-29(25)15-19-59-37)28-14-12-26(30-16-20-60-38(28)30)32-22-46-40(48-32)34-10-8-18-52(34)42(54)36(24(3)4)50-44(56)58-6/h11-16,19-24,33-36H,7-10,17-18H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t33-,34-,35-,36-/m0/s1
• InChIKey: UKONMAKTQHHIDZ-ZYADHFCISA-N
• XLogP: 7.71
• TPSA: 200.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.93
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-7-yl]-1-benzofuran-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-7-yl]-1-benzofuran-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58566214) is methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-7-yl]-1-benzofuran-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-7-yl]-1-benzofuran-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-7-yl]-1-benzofuran-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=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)[nH]4)c4ccoc34)c3occc23)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-7-yl]-1-benzofuran-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is UKONMAKTQHHIDZ-ZYADHFCISA-N. The full InChI is InChI=1S/C44H50N8O8/c1-23(2)35(49-43(55)57-5)41(53)51-17-7-9-33(51)39-45-21-31(47-39)25-11-13-27(37-29(25)15-19-59-37)28-14-12-26(30-16-20-60-38(28)30)32-22-46-40(48-32)34-10-8-18-52(34)42(54)36(24(3)4)50-44(56)58-6/h11-16,19-24,33-36H,7-10,17-18H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t33-,34-,35-,36-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-7-yl]-1-benzofuran-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-7-yl]-1-benzofuran-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 818.93 g/mol, XLogP of 7.71, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-7-yl]-1-benzofuran-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58566214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).