methyl (2R,4R,5S)-5-acetamido-2-[3-(5-acetylsulfanyl-4-oxopentyl)sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-5-oxo-5-(4-phenylphenyl)pentyl]-4-hydroxyoxane-2-carboxylate

C36H47NO11S2 — CID 159280560

About methyl (2R,4R,5S)-5-acetamido-2-[3-(5-acetylsulfanyl-4-oxopentyl)sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-5-oxo-5-(4-phenylphenyl)pentyl]-4-hydroxyoxane-2-carboxylate

methyl (2R,4R,5S)-5-acetamido-2-[3-(5-acetylsulfanyl-4-oxopentyl)sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-5-oxo-5-(4-phenylphenyl)pentyl]-4-hydroxyoxane-2-carboxylate (PubChem CID 159280560) has the molecular formula C36H47NO11S2 and a molecular weight of 733.90 g/mol. Its IUPAC name is methyl (2R,4R,5S)-5-acetamido-2-[3-(5-acetylsulfanyl-4-oxopentyl)sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-5-oxo-5-(4-phenylphenyl)pentyl]-4-hydroxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,4R,5S)-5-acetamido-2-[3-(5-acetylsulfanyl-4-oxopentyl)sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-5-oxo-5-(4-phenylphenyl)pentyl]-4-hydroxyoxane-2-carboxylate
• PubChem CID: 159280560
• Molecular Formula: C36H47NO11S2
• Molecular Weight: 733.90 g/mol
• Exact Mass: 733.26
• IUPAC Name: methyl (2R,4R,5S)-5-acetamido-2-[3-(5-acetylsulfanyl-4-oxopentyl)sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-5-oxo-5-(4-phenylphenyl)pentyl]-4-hydroxyoxane-2-carboxylate
• SMILES: COC(=O)[C@@]1(OCCCSCCCC(=O)CSC(C)=O)C[C@@H](O)[C@H](NC(C)=O)C([C@H](O)[C@H](O)CCC(=O)c2ccc(-c3ccccc3)cc2)O1
• InChI: InChI=1S/C36H47NO11S2/c1-23(38)37-32-31(43)21-36(35(45)46-3,47-18-8-20-49-19-7-11-28(40)22-50-24(2)39)48-34(32)33(44)30(42)17-16-29(41)27-14-12-26(13-15-27)25-9-5-4-6-10-25/h4-6,9-10,12-15,30-34,42-44H,7-8,11,16-22H2,1-3H3,(H,37,38)/t30-,31-,32+,33-,34?,36-/m1/s1
• InChIKey: MKVVKTHMBKCHMU-KNSAJXMQSA-N
• XLogP: 3.33
• TPSA: 185.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.90
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R,5S)-5-acetamido-2-[3-(5-acetylsulfanyl-4-oxopentyl)sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-5-oxo-5-(4-phenylphenyl)pentyl]-4-hydroxyoxane-2-carboxylate?

The IUPAC name of methyl (2R,4R,5S)-5-acetamido-2-[3-(5-acetylsulfanyl-4-oxopentyl)sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-5-oxo-5-(4-phenylphenyl)pentyl]-4-hydroxyoxane-2-carboxylate (CID 159280560) is methyl (2R,4R,5S)-5-acetamido-2-[3-(5-acetylsulfanyl-4-oxopentyl)sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-5-oxo-5-(4-phenylphenyl)pentyl]-4-hydroxyoxane-2-carboxylate.

What is the SMILES notation for methyl (2R,4R,5S)-5-acetamido-2-[3-(5-acetylsulfanyl-4-oxopentyl)sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-5-oxo-5-(4-phenylphenyl)pentyl]-4-hydroxyoxane-2-carboxylate?

The canonical SMILES for methyl (2R,4R,5S)-5-acetamido-2-[3-(5-acetylsulfanyl-4-oxopentyl)sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-5-oxo-5-(4-phenylphenyl)pentyl]-4-hydroxyoxane-2-carboxylate is COC(=O)[C@@]1(OCCCSCCCC(=O)CSC(C)=O)C[C@@H](O)[C@H](NC(C)=O)C([C@H](O)[C@H](O)CCC(=O)c2ccc(-c3ccccc3)cc2)O1.

What is the InChIKey of methyl (2R,4R,5S)-5-acetamido-2-[3-(5-acetylsulfanyl-4-oxopentyl)sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-5-oxo-5-(4-phenylphenyl)pentyl]-4-hydroxyoxane-2-carboxylate?

The InChIKey is MKVVKTHMBKCHMU-KNSAJXMQSA-N. The full InChI is InChI=1S/C36H47NO11S2/c1-23(38)37-32-31(43)21-36(35(45)46-3,47-18-8-20-49-19-7-11-28(40)22-50-24(2)39)48-34(32)33(44)30(42)17-16-29(41)27-14-12-26(13-15-27)25-9-5-4-6-10-25/h4-6,9-10,12-15,30-34,42-44H,7-8,11,16-22H2,1-3H3,(H,37,38)/t30-,31-,32+,33-,34?,36-/m1/s1.

What are the key properties of methyl (2R,4R,5S)-5-acetamido-2-[3-(5-acetylsulfanyl-4-oxopentyl)sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-5-oxo-5-(4-phenylphenyl)pentyl]-4-hydroxyoxane-2-carboxylate?

methyl (2R,4R,5S)-5-acetamido-2-[3-(5-acetylsulfanyl-4-oxopentyl)sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-5-oxo-5-(4-phenylphenyl)pentyl]-4-hydroxyoxane-2-carboxylate has a molecular weight of 733.90 g/mol, XLogP of 3.33, 20 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,4R,5S)-5-acetamido-2-[3-(5-acetylsulfanyl-4-oxopentyl)sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-5-oxo-5-(4-phenylphenyl)pentyl]-4-hydroxyoxane-2-carboxylate is sourced from PubChem (CID 159280560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).