N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-3-methyl-2-phenylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]acetamide

C48H53N7O3 — CID 163431896

About N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-3-methyl-2-phenylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]acetamide

N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-3-methyl-2-phenylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]acetamide (PubChem CID 163431896) has the molecular formula C48H53N7O3 and a molecular weight of 776.00 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-3-methyl-2-phenylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-3-methyl-2-phenylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]acetamide
• PubChem CID: 163431896
• Molecular Formula: C48H53N7O3
• Molecular Weight: 776.00 g/mol
• Exact Mass: 775.42
• IUPAC Name: N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-3-methyl-2-phenylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]acetamide
• SMILES: CC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](c6ccccc6)C(C)C)[nH]5)cc4)ccc3c2)[nH]1)C(C)C
• InChI: InChI=1S/C48H53N7O3/c1-29(2)43(34-11-7-6-8-12-34)47(57)54-23-9-13-41(54)45-49-27-39(52-45)33-17-15-32(16-18-33)35-19-20-37-26-38(22-21-36(37)25-35)40-28-50-46(53-40)42-14-10-24-55(42)48(58)44(30(3)4)51-31(5)56/h6-8,11-12,15-22,25-30,41-44H,9-10,13-14,23-24H2,1-5H3,(H,49,52)(H,50,53)(H,51,56)/t41-,42-,43-,44-/m0/s1
• InChIKey: ARFHIAWDDIOHAX-ITMZJIMRSA-N
• XLogP: 9.21
• TPSA: 127.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.00
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-3-methyl-2-phenylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]acetamide?

The IUPAC name of N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-3-methyl-2-phenylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]acetamide (CID 163431896) is N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-3-methyl-2-phenylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]acetamide.

What is the SMILES notation for N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-3-methyl-2-phenylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]acetamide?

The canonical SMILES for N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-3-methyl-2-phenylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]acetamide is CC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](c6ccccc6)C(C)C)[nH]5)cc4)ccc3c2)[nH]1)C(C)C.

What is the InChIKey of N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-3-methyl-2-phenylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]acetamide?

The InChIKey is ARFHIAWDDIOHAX-ITMZJIMRSA-N. The full InChI is InChI=1S/C48H53N7O3/c1-29(2)43(34-11-7-6-8-12-34)47(57)54-23-9-13-41(54)45-49-27-39(52-45)33-17-15-32(16-18-33)35-19-20-37-26-38(22-21-36(37)25-35)40-28-50-46(53-40)42-14-10-24-55(42)48(58)44(30(3)4)51-31(5)56/h6-8,11-12,15-22,25-30,41-44H,9-10,13-14,23-24H2,1-5H3,(H,49,52)(H,50,53)(H,51,56)/t41-,42-,43-,44-/m0/s1.

What are the key properties of N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-3-methyl-2-phenylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]acetamide?

N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-3-methyl-2-phenylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]acetamide has a molecular weight of 776.00 g/mol, XLogP of 9.21, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-3-methyl-2-phenylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]acetamide is sourced from PubChem (CID 163431896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).