methyl 4-[(2R)-2-[[2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carbonyl]amino]propyl]imidazole-1-carboxylate

C28H26N6O5 — CID 136595507

About methyl 4-[(2R)-2-[[2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carbonyl]amino]propyl]imidazole-1-carboxylate

methyl 4-[(2R)-2-[[2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carbonyl]amino]propyl]imidazole-1-carboxylate (PubChem CID 136595507) has the molecular formula C28H26N6O5 and a molecular weight of 526.55 g/mol. Its IUPAC name is methyl 4-[(2R)-2-[[2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carbonyl]amino]propyl]imidazole-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[(2R)-2-[[2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carbonyl]amino]propyl]imidazole-1-carboxylate
• PubChem CID: 136595507
• Molecular Formula: C28H26N6O5
• Molecular Weight: 526.55 g/mol
• Exact Mass: 526.20
• IUPAC Name: methyl 4-[(2R)-2-[[2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carbonyl]amino]propyl]imidazole-1-carboxylate
• SMILES: COC(=O)n1cnc(C[C@@H](C)NC(=O)c2ccc3nc(-c4cc(-c5cccnc5OC)ccc4O)[nH]c3c2)c1
• InChI: InChI=1S/C28H26N6O5/c1-16(11-19-14-34(15-30-19)28(37)39-3)31-26(36)18-6-8-22-23(13-18)33-25(32-22)21-12-17(7-9-24(21)35)20-5-4-10-29-27(20)38-2/h4-10,12-16,35H,11H2,1-3H3,(H,31,36)(H,32,33)/t16-/m1/s1
• InChIKey: QLDKHLJXOYCIJU-MRXNPFEDSA-N
• XLogP: 4.18
• TPSA: 144.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.55
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R)-2-[[2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carbonyl]amino]propyl]imidazole-1-carboxylate?

The IUPAC name of methyl 4-[(2R)-2-[[2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carbonyl]amino]propyl]imidazole-1-carboxylate (CID 136595507) is methyl 4-[(2R)-2-[[2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carbonyl]amino]propyl]imidazole-1-carboxylate.

What is the SMILES notation for methyl 4-[(2R)-2-[[2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carbonyl]amino]propyl]imidazole-1-carboxylate?

The canonical SMILES for methyl 4-[(2R)-2-[[2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carbonyl]amino]propyl]imidazole-1-carboxylate is COC(=O)n1cnc(C[C@@H](C)NC(=O)c2ccc3nc(-c4cc(-c5cccnc5OC)ccc4O)[nH]c3c2)c1.

What is the InChIKey of methyl 4-[(2R)-2-[[2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carbonyl]amino]propyl]imidazole-1-carboxylate?

The InChIKey is QLDKHLJXOYCIJU-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H26N6O5/c1-16(11-19-14-34(15-30-19)28(37)39-3)31-26(36)18-6-8-22-23(13-18)33-25(32-22)21-12-17(7-9-24(21)35)20-5-4-10-29-27(20)38-2/h4-10,12-16,35H,11H2,1-3H3,(H,31,36)(H,32,33)/t16-/m1/s1.

What are the key properties of methyl 4-[(2R)-2-[[2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carbonyl]amino]propyl]imidazole-1-carboxylate?

methyl 4-[(2R)-2-[[2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carbonyl]amino]propyl]imidazole-1-carboxylate has a molecular weight of 526.55 g/mol, XLogP of 4.18, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2R)-2-[[2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carbonyl]amino]propyl]imidazole-1-carboxylate is sourced from PubChem (CID 136595507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).