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

C40H49N7O5 — CID 155062924

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

methyl N-[(2S)-1-[[5-[4-[5-[2-[(2S)-1-[(3R)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-1-oxobutan-2-yl]carbamate (PubChem CID 155062924) has the molecular formula C40H49N7O5 and a molecular weight of 707.88 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[5-[4-[5-[2-[(2S)-1-[(3R)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[5-[4-[5-[2-[(2S)-1-[(3R)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-1-oxobutan-2-yl]carbamate
• PubChem CID: 155062924
• Molecular Formula: C40H49N7O5
• Molecular Weight: 707.88 g/mol
• Exact Mass: 707.38
• IUPAC Name: methyl N-[(2S)-1-[[5-[4-[5-[2-[(2S)-1-[(3R)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-1-oxobutan-2-yl]carbamate
• SMILES: CCCN(Cc1ncc(-c2ccc(-c3cc4cc(-c5cnc([C@@H]6CCCN6C(=O)C[C@H](C)CC)[nH]5)ccc4o3)cc2)[nH]1)C(=O)[C@H](CC)NC(=O)OC
• InChI: InChI=1S/C40H49N7O5/c1-6-17-46(39(49)30(8-3)45-40(50)51-5)24-36-41-22-31(43-36)26-11-13-27(14-12-26)35-21-29-20-28(15-16-34(29)52-35)32-23-42-38(44-32)33-10-9-18-47(33)37(48)19-25(4)7-2/h11-16,20-23,25,30,33H,6-10,17-19,24H2,1-5H3,(H,41,43)(H,42,44)(H,45,50)/t25-,30+,33+/m1/s1
• InChIKey: HUFSYYZPMFKYGU-LUGQRUKGSA-N
• XLogP: 7.85
• TPSA: 149.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.88
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[[5-[4-[5-[2-[(2S)-1-[(3R)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-1-oxobutan-2-yl]carbamate (CID 155062924) is methyl N-[(2S)-1-[[5-[4-[5-[2-[(2S)-1-[(3R)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-1-oxobutan-2-yl]carbamate.

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

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

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

The InChIKey is HUFSYYZPMFKYGU-LUGQRUKGSA-N. The full InChI is InChI=1S/C40H49N7O5/c1-6-17-46(39(49)30(8-3)45-40(50)51-5)24-36-41-22-31(43-36)26-11-13-27(14-12-26)35-21-29-20-28(15-16-34(29)52-35)32-23-42-38(44-32)33-10-9-18-47(33)37(48)19-25(4)7-2/h11-16,20-23,25,30,33H,6-10,17-19,24H2,1-5H3,(H,41,43)(H,42,44)(H,45,50)/t25-,30+,33+/m1/s1.

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

methyl N-[(2S)-1-[[5-[4-[5-[2-[(2S)-1-[(3R)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-1-oxobutan-2-yl]carbamate has a molecular weight of 707.88 g/mol, XLogP of 7.85, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[5-[4-[5-[2-[(2S)-1-[(3R)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 155062924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).