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

C40H48N8O9 — CID 91379001

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

methyl N-[(2S)-3-hydroxy-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-3-hydroxy-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 91379001) has the molecular formula C40H48N8O9 and a molecular weight of 784.87 g/mol. Its IUPAC name is methyl N-[(2S)-3-hydroxy-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-3-hydroxy-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-hydroxy-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-3-hydroxy-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 91379001
• Molecular Formula: C40H48N8O9
• Molecular Weight: 784.87 g/mol
• Exact Mass: 784.35
• IUPAC Name: methyl N-[(2S)-3-hydroxy-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-3-hydroxy-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-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(-c2ccc3c(c2)oc2cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)(C)O)[nH]4)ccc23)[nH]1)C(C)(C)O
• InChI: InChI=1S/C40H48N8O9/c1-39(2,53)31(45-37(51)55-5)35(49)47-15-7-9-27(47)33-41-19-25(43-33)21-11-13-23-24-14-12-22(18-30(24)57-29(23)17-21)26-20-42-34(44-26)28-10-8-16-48(28)36(50)32(40(3,4)54)46-38(52)56-6/h11-14,17-20,27-28,31-32,53-54H,7-10,15-16H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t27-,28-,31+,32+/m0/s1
• InChIKey: LFURMFXFQIBQTO-DSOCELCXSA-N
• XLogP: 4.68
• TPSA: 228.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.87
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-3-hydroxy-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-3-hydroxy-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 91379001) is methyl N-[(2S)-3-hydroxy-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-3-hydroxy-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-3-hydroxy-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-3-hydroxy-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-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(-c2ccc3c(c2)oc2cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)(C)O)[nH]4)ccc23)[nH]1)C(C)(C)O.

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

The InChIKey is LFURMFXFQIBQTO-DSOCELCXSA-N. The full InChI is InChI=1S/C40H48N8O9/c1-39(2,53)31(45-37(51)55-5)35(49)47-15-7-9-27(47)33-41-19-25(43-33)21-11-13-23-24-14-12-22(18-30(24)57-29(23)17-21)26-20-42-34(44-26)28-10-8-16-48(28)36(50)32(40(3,4)54)46-38(52)56-6/h11-14,17-20,27-28,31-32,53-54H,7-10,15-16H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t27-,28-,31+,32+/m0/s1.

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

methyl N-[(2S)-3-hydroxy-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-3-hydroxy-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 784.87 g/mol, XLogP of 4.68, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-hydroxy-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-3-hydroxy-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 91379001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).