2-(1H-imidazol-2-ylamino)-3-methyl-1-[2-[5-[6-[2-[1-[3-methyl-2-(1,3-oxazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one

C44H49N11O3 — CID 75994326

About 2-(1H-imidazol-2-ylamino)-3-methyl-1-[2-[5-[6-[2-[1-[3-methyl-2-(1,3-oxazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one

2-(1H-imidazol-2-ylamino)-3-methyl-1-[2-[5-[6-[2-[1-[3-methyl-2-(1,3-oxazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one (PubChem CID 75994326) has the molecular formula C44H49N11O3 and a molecular weight of 779.95 g/mol. Its IUPAC name is 2-(1H-imidazol-2-ylamino)-3-methyl-1-[2-[5-[6-[2-[1-[3-methyl-2-(1,3-oxazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 2-(1H-imidazol-2-ylamino)-3-methyl-1-[2-[5-[6-[2-[1-[3-methyl-2-(1,3-oxazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
• PubChem CID: 75994326
• Molecular Formula: C44H49N11O3
• Molecular Weight: 779.95 g/mol
• Exact Mass: 779.40
• IUPAC Name: 2-(1H-imidazol-2-ylamino)-3-methyl-1-[2-[5-[6-[2-[1-[3-methyl-2-(1,3-oxazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
• SMILES: CC(C)C(Nc1ncc[nH]1)C(=O)N1CCCC1c1ncc(-c2ccc3cc(-c4ccc5nc(C6CCCN6C(=O)C(Nc6ncco6)C(C)C)[nH]c5c4)ccc3c2)[nH]1
• InChI: InChI=1S/C44H49N11O3/c1-25(2)37(52-43-45-15-16-46-43)41(56)54-18-5-7-35(54)39-48-24-34(51-39)31-12-11-27-21-28(9-10-29(27)22-31)30-13-14-32-33(23-30)50-40(49-32)36-8-6-19-55(36)42(57)38(26(3)4)53-44-47-17-20-58-44/h9-17,20-26,35-38H,5-8,18-19H2,1-4H3,(H,47,53)(H,48,51)(H,49,50)(H2,45,46,52)
• InChIKey: LOASLKQEBIJHHC-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 176.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.95
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-2-ylamino)-3-methyl-1-[2-[5-[6-[2-[1-[3-methyl-2-(1,3-oxazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one?

The IUPAC name of 2-(1H-imidazol-2-ylamino)-3-methyl-1-[2-[5-[6-[2-[1-[3-methyl-2-(1,3-oxazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one (CID 75994326) is 2-(1H-imidazol-2-ylamino)-3-methyl-1-[2-[5-[6-[2-[1-[3-methyl-2-(1,3-oxazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one.

What is the SMILES notation for 2-(1H-imidazol-2-ylamino)-3-methyl-1-[2-[5-[6-[2-[1-[3-methyl-2-(1,3-oxazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one?

The canonical SMILES for 2-(1H-imidazol-2-ylamino)-3-methyl-1-[2-[5-[6-[2-[1-[3-methyl-2-(1,3-oxazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one is CC(C)C(Nc1ncc[nH]1)C(=O)N1CCCC1c1ncc(-c2ccc3cc(-c4ccc5nc(C6CCCN6C(=O)C(Nc6ncco6)C(C)C)[nH]c5c4)ccc3c2)[nH]1.

What is the InChIKey of 2-(1H-imidazol-2-ylamino)-3-methyl-1-[2-[5-[6-[2-[1-[3-methyl-2-(1,3-oxazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one?

The InChIKey is LOASLKQEBIJHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49N11O3/c1-25(2)37(52-43-45-15-16-46-43)41(56)54-18-5-7-35(54)39-48-24-34(51-39)31-12-11-27-21-28(9-10-29(27)22-31)30-13-14-32-33(23-30)50-40(49-32)36-8-6-19-55(36)42(57)38(26(3)4)53-44-47-17-20-58-44/h9-17,20-26,35-38H,5-8,18-19H2,1-4H3,(H,47,53)(H,48,51)(H,49,50)(H2,45,46,52).

What are the key properties of 2-(1H-imidazol-2-ylamino)-3-methyl-1-[2-[5-[6-[2-[1-[3-methyl-2-(1,3-oxazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one?

2-(1H-imidazol-2-ylamino)-3-methyl-1-[2-[5-[6-[2-[1-[3-methyl-2-(1,3-oxazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 779.95 g/mol, XLogP of 8.08, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-imidazol-2-ylamino)-3-methyl-1-[2-[5-[6-[2-[1-[3-methyl-2-(1,3-oxazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 75994326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).