methyl 4-[(2R,3S,4S)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-pyran-4-yl]benzoate

C34H43N3O9 — CID 6671902

About methyl 4-[(2R,3S,4S)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-pyran-4-yl]benzoate

methyl 4-[(2R,3S,4S)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-pyran-4-yl]benzoate (PubChem CID 6671902) has the molecular formula C34H43N3O9 and a molecular weight of 637.73 g/mol. Its IUPAC name is methyl 4-[(2R,3S,4S)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-pyran-4-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(2R,3S,4S)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-pyran-4-yl]benzoate
• PubChem CID: 6671902
• Molecular Formula: C34H43N3O9
• Molecular Weight: 637.73 g/mol
• Exact Mass: 637.30
• IUPAC Name: methyl 4-[(2R,3S,4S)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-pyran-4-yl]benzoate
• SMILES: CCO[C@@H]1OC(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)=C[C@H](c2ccc(C(=O)OC)cc2)[C@@H]1CCOCCOCCO
• InChI: InChI=1S/C34H43N3O9/c1-3-45-33-26(14-18-43-20-21-44-19-17-38)27(23-8-10-24(11-9-23)32(40)42-2)22-30(46-33)31(39)36-15-12-25(13-16-36)37-29-7-5-4-6-28(29)35-34(37)41/h4-11,22,25-27,33,38H,3,12-21H2,1-2H3,(H,35,41)/t26-,27+,33+/m0/s1
• InChIKey: UQCUDVUNCGZNOS-CLTMYIMISA-N
• XLogP: 3.37
• TPSA: 141.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.73
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R,3S,4S)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?

The IUPAC name of methyl 4-[(2R,3S,4S)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-pyran-4-yl]benzoate (CID 6671902) is methyl 4-[(2R,3S,4S)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-pyran-4-yl]benzoate.

What is the SMILES notation for methyl 4-[(2R,3S,4S)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?

The canonical SMILES for methyl 4-[(2R,3S,4S)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-pyran-4-yl]benzoate is CCO[C@@H]1OC(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)=C[C@H](c2ccc(C(=O)OC)cc2)[C@@H]1CCOCCOCCO.

What is the InChIKey of methyl 4-[(2R,3S,4S)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?

The InChIKey is UQCUDVUNCGZNOS-CLTMYIMISA-N. The full InChI is InChI=1S/C34H43N3O9/c1-3-45-33-26(14-18-43-20-21-44-19-17-38)27(23-8-10-24(11-9-23)32(40)42-2)22-30(46-33)31(39)36-15-12-25(13-16-36)37-29-7-5-4-6-28(29)35-34(37)41/h4-11,22,25-27,33,38H,3,12-21H2,1-2H3,(H,35,41)/t26-,27+,33+/m0/s1.

What are the key properties of methyl 4-[(2R,3S,4S)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?

methyl 4-[(2R,3S,4S)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-pyran-4-yl]benzoate has a molecular weight of 637.73 g/mol, XLogP of 3.37, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2R,3S,4S)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-pyran-4-yl]benzoate is sourced from PubChem (CID 6671902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).