methyl 4-[(2S,3S,4R)-6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate

C36H43N3O9 — CID 6671584

About methyl 4-[(2S,3S,4R)-6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate

methyl 4-[(2S,3S,4R)-6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate (PubChem CID 6671584) has the molecular formula C36H43N3O9 and a molecular weight of 661.75 g/mol. Its IUPAC name is methyl 4-[(2S,3S,4R)-6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(2S,3S,4R)-6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate
• PubChem CID: 6671584
• Molecular Formula: C36H43N3O9
• Molecular Weight: 661.75 g/mol
• Exact Mass: 661.30
• IUPAC Name: methyl 4-[(2S,3S,4R)-6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate
• SMILES: CCO[C@H]1OC(C(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)=C[C@@H](c2ccc(C(=O)OC)cc2)[C@@H]1CCOCCOCCO
• InChI: InChI=1S/C36H43N3O9/c1-3-47-36-28(16-18-45-20-21-46-19-17-40)29(25-12-14-27(15-13-25)35(43)44-2)22-32(48-36)34(42)38-23-24-8-10-26(11-9-24)33(41)39-31-7-5-4-6-30(31)37/h4-15,22,28-29,36,40H,3,16-21,23,37H2,1-2H3,(H,38,42)(H,39,41)/t28-,29-,36-/m0/s1
• InChIKey: YXWLTLCELVDCCN-IAQPGQJMSA-N
• XLogP: 4.02
• TPSA: 167.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.75
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S,3S,4R)-6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?

The IUPAC name of methyl 4-[(2S,3S,4R)-6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate (CID 6671584) is methyl 4-[(2S,3S,4R)-6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate.

What is the SMILES notation for methyl 4-[(2S,3S,4R)-6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?

The canonical SMILES for methyl 4-[(2S,3S,4R)-6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate is CCO[C@H]1OC(C(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)=C[C@@H](c2ccc(C(=O)OC)cc2)[C@@H]1CCOCCOCCO.

What is the InChIKey of methyl 4-[(2S,3S,4R)-6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?

The InChIKey is YXWLTLCELVDCCN-IAQPGQJMSA-N. The full InChI is InChI=1S/C36H43N3O9/c1-3-47-36-28(16-18-45-20-21-46-19-17-40)29(25-12-14-27(15-13-25)35(43)44-2)22-32(48-36)34(42)38-23-24-8-10-26(11-9-24)33(41)39-31-7-5-4-6-30(31)37/h4-15,22,28-29,36,40H,3,16-21,23,37H2,1-2H3,(H,38,42)(H,39,41)/t28-,29-,36-/m0/s1.

What are the key properties of methyl 4-[(2S,3S,4R)-6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?

methyl 4-[(2S,3S,4R)-6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate has a molecular weight of 661.75 g/mol, XLogP of 4.02, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2S,3S,4R)-6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate is sourced from PubChem (CID 6671584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).