methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[[[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C40H48N8O8 — CID 155062791

About methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[[[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[[[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 155062791) has the molecular formula C40H48N8O8 and a molecular weight of 768.87 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[[[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[[[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 155062791
• Molecular Formula: C40H48N8O8
• Molecular Weight: 768.87 g/mol
• Exact Mass: 768.36
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[[[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: CCCN(Cc1ncc(-c2ccc(-c3cc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](CC)NC(=O)OC)[nH]5)ccc4o3)cc2)[nH]1)C(=O)[C@@H](NC(=O)OC)[C@@H](C)O
• InChI: InChI=1S/C40H48N8O8/c1-6-16-47(38(51)35(23(3)49)46-40(53)55-5)22-34-41-20-29(43-34)24-10-12-25(13-11-24)33-19-27-18-26(14-15-32(27)56-33)30-21-42-36(44-30)31-9-8-17-48(31)37(50)28(7-2)45-39(52)54-4/h10-15,18-21,23,28,31,35,49H,6-9,16-17,22H2,1-5H3,(H,41,43)(H,42,44)(H,45,52)(H,46,53)/t23-,28+,31+,35+/m1/s1
• InChIKey: IKDPHCUCUWTBAU-CZYLSACBSA-N
• XLogP: 5.52
• TPSA: 208.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.87
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[[[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[[[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 155062791) is methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[[[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[[[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[[[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is CCCN(Cc1ncc(-c2ccc(-c3cc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](CC)NC(=O)OC)[nH]5)ccc4o3)cc2)[nH]1)C(=O)[C@@H](NC(=O)OC)[C@@H](C)O.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[[[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is IKDPHCUCUWTBAU-CZYLSACBSA-N. The full InChI is InChI=1S/C40H48N8O8/c1-6-16-47(38(51)35(23(3)49)46-40(53)55-5)22-34-41-20-29(43-34)24-10-12-25(13-11-24)33-19-27-18-26(14-15-32(27)56-33)30-21-42-36(44-30)31-9-8-17-48(31)37(50)28(7-2)45-39(52)54-4/h10-15,18-21,23,28,31,35,49H,6-9,16-17,22H2,1-5H3,(H,41,43)(H,42,44)(H,45,52)(H,46,53)/t23-,28+,31+,35+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[[[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[[[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 768.87 g/mol, XLogP of 5.52, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[[[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 155062791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).