methyl 4-[(2R,4R)-6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate

C39H42N4O10S — CID 6670047

About methyl 4-[(2R,4R)-6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate

methyl 4-[(2R,4R)-6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate (PubChem CID 6670047) has the molecular formula C39H42N4O10S and a molecular weight of 758.85 g/mol. Its IUPAC name is methyl 4-[(2R,4R)-6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(2R,4R)-6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate
• PubChem CID: 6670047
• Molecular Formula: C39H42N4O10S
• Molecular Weight: 758.85 g/mol
• Exact Mass: 758.26
• IUPAC Name: methyl 4-[(2R,4R)-6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate
• SMILES: COC(=O)c1ccc([C@H]2C=C(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)O[C@@H](OCCN(CCO)S(=O)(=O)c3ccc(OC)cc3)C2)cc1
• InChI: InChI=1S/C39H42N4O10S/c1-50-31-15-17-32(18-16-31)54(48,49)43(19-21-44)20-22-52-36-24-30(27-11-13-29(14-12-27)39(47)51-2)23-35(53-36)38(46)41-25-26-7-9-28(10-8-26)37(45)42-34-6-4-3-5-33(34)40/h3-18,23,30,36,44H,19-22,24-25,40H2,1-2H3,(H,41,46)(H,42,45)/t30-,36+/m0/s1
• InChIKey: RPVMVVUSTAXCIU-RYWJPUDZSA-N
• XLogP: 4.05
• TPSA: 195.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.85
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 4-[(2R,4R)-6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate (CID 6670047) is methyl 4-[(2R,4R)-6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate.

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

The canonical SMILES for methyl 4-[(2R,4R)-6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate is COC(=O)c1ccc([C@H]2C=C(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)O[C@@H](OCCN(CCO)S(=O)(=O)c3ccc(OC)cc3)C2)cc1.

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

The InChIKey is RPVMVVUSTAXCIU-RYWJPUDZSA-N. The full InChI is InChI=1S/C39H42N4O10S/c1-50-31-15-17-32(18-16-31)54(48,49)43(19-21-44)20-22-52-36-24-30(27-11-13-29(14-12-27)39(47)51-2)23-35(53-36)38(46)41-25-26-7-9-28(10-8-26)37(45)42-34-6-4-3-5-33(34)40/h3-18,23,30,36,44H,19-22,24-25,40H2,1-2H3,(H,41,46)(H,42,45)/t30-,36+/m0/s1.

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

methyl 4-[(2R,4R)-6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate has a molecular weight of 758.85 g/mol, XLogP of 4.05, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2R,4R)-6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate is sourced from PubChem (CID 6670047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).