methyl 4-[(2R,4R)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-6-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate

C32H37N5O11S — CID 6668342

About methyl 4-[(2R,4R)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-6-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate

methyl 4-[(2R,4R)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-6-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate (PubChem CID 6668342) has the molecular formula C32H37N5O11S and a molecular weight of 699.74 g/mol. Its IUPAC name is methyl 4-[(2R,4R)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-6-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(2R,4R)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-6-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate
• PubChem CID: 6668342
• Molecular Formula: C32H37N5O11S
• Molecular Weight: 699.74 g/mol
• Exact Mass: 699.22
• IUPAC Name: methyl 4-[(2R,4R)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-6-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate
• SMILES: COC(=O)c1ccc([C@H]2C=C(C(=O)NCCNc3ccc([N+](=O)[O-])cn3)O[C@@H](OCCN(CCO)S(=O)(=O)c3ccc(OC)cc3)C2)cc1
• InChI: InChI=1S/C32H37N5O11S/c1-45-26-8-10-27(11-9-26)49(43,44)36(15-17-38)16-18-47-30-20-24(22-3-5-23(6-4-22)32(40)46-2)19-28(48-30)31(39)34-14-13-33-29-12-7-25(21-35-29)37(41)42/h3-12,19,21,24,30,38H,13-18,20H2,1-2H3,(H,33,35)(H,34,39)/t24-,30+/m0/s1
• InChIKey: KHEIXXTUATWKOK-QABMSTFYSA-N
• XLogP: 2.43
• TPSA: 208.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.74
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R,4R)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-6-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?

The IUPAC name of methyl 4-[(2R,4R)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-6-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate (CID 6668342) is methyl 4-[(2R,4R)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-6-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate.

What is the SMILES notation for methyl 4-[(2R,4R)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-6-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?

The canonical SMILES for methyl 4-[(2R,4R)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-6-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate is COC(=O)c1ccc([C@H]2C=C(C(=O)NCCNc3ccc([N+](=O)[O-])cn3)O[C@@H](OCCN(CCO)S(=O)(=O)c3ccc(OC)cc3)C2)cc1.

What is the InChIKey of methyl 4-[(2R,4R)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-6-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?

The InChIKey is KHEIXXTUATWKOK-QABMSTFYSA-N. The full InChI is InChI=1S/C32H37N5O11S/c1-45-26-8-10-27(11-9-26)49(43,44)36(15-17-38)16-18-47-30-20-24(22-3-5-23(6-4-22)32(40)46-2)19-28(48-30)31(39)34-14-13-33-29-12-7-25(21-35-29)37(41)42/h3-12,19,21,24,30,38H,13-18,20H2,1-2H3,(H,33,35)(H,34,39)/t24-,30+/m0/s1.

What are the key properties of methyl 4-[(2R,4R)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-6-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?

methyl 4-[(2R,4R)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-6-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate has a molecular weight of 699.74 g/mol, XLogP of 2.43, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2R,4R)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-6-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate is sourced from PubChem (CID 6668342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).