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

C29H36N2O9S — CID 23930697

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

methyl 4-[(2R,4R)-6-(cyclobutylcarbamoyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate (PubChem CID 23930697) has the molecular formula C29H36N2O9S and a molecular weight of 588.68 g/mol. Its IUPAC name is methyl 4-[(2R,4R)-6-(cyclobutylcarbamoyl)-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-(cyclobutylcarbamoyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate
• PubChem CID: 23930697
• Molecular Formula: C29H36N2O9S
• Molecular Weight: 588.68 g/mol
• Exact Mass: 588.21
• IUPAC Name: methyl 4-[(2R,4R)-6-(cyclobutylcarbamoyl)-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)NC3CCC3)O[C@@H](OCCN(CCO)S(=O)(=O)c3ccc(OC)cc3)C2)cc1
• InChI: InChI=1S/C29H36N2O9S/c1-37-24-10-12-25(13-11-24)41(35,36)31(14-16-32)15-17-39-27-19-22(20-6-8-21(9-7-20)29(34)38-2)18-26(40-27)28(33)30-23-4-3-5-23/h6-13,18,22-23,27,32H,3-5,14-17,19H2,1-2H3,(H,30,33)/t22-,27+/m0/s1
• InChIKey: LMHTXVNOAPFQQR-WXVAWEFUSA-N
• XLogP: 2.56
• TPSA: 140.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.68
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R,4R)-6-(cyclobutylcarbamoyl)-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-(cyclobutylcarbamoyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate (CID 23930697) is methyl 4-[(2R,4R)-6-(cyclobutylcarbamoyl)-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-(cyclobutylcarbamoyl)-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-(cyclobutylcarbamoyl)-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)NC3CCC3)O[C@@H](OCCN(CCO)S(=O)(=O)c3ccc(OC)cc3)C2)cc1.

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

The InChIKey is LMHTXVNOAPFQQR-WXVAWEFUSA-N. The full InChI is InChI=1S/C29H36N2O9S/c1-37-24-10-12-25(13-11-24)41(35,36)31(14-16-32)15-17-39-27-19-22(20-6-8-21(9-7-20)29(34)38-2)18-26(40-27)28(33)30-23-4-3-5-23/h6-13,18,22-23,27,32H,3-5,14-17,19H2,1-2H3,(H,30,33)/t22-,27+/m0/s1.

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

methyl 4-[(2R,4R)-6-(cyclobutylcarbamoyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate has a molecular weight of 588.68 g/mol, XLogP of 2.56, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2R,4R)-6-(cyclobutylcarbamoyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate is sourced from PubChem (CID 23930697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).