(2R,4S,5S,6R)-5-acetamido-2-[3-(2-carboxyethylsulfanyl)propoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-sulfooxyoxane-2-carboxylic acid

C30H38N2O14S2 — CID 118327710

About (2R,4S,5S,6R)-5-acetamido-2-[3-(2-carboxyethylsulfanyl)propoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-sulfooxyoxane-2-carboxylic acid

(2R,4S,5S,6R)-5-acetamido-2-[3-(2-carboxyethylsulfanyl)propoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-sulfooxyoxane-2-carboxylic acid (PubChem CID 118327710) has the molecular formula C30H38N2O14S2 and a molecular weight of 714.77 g/mol. Its IUPAC name is (2R,4S,5S,6R)-5-acetamido-2-[3-(2-carboxyethylsulfanyl)propoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-sulfooxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S,5S,6R)-5-acetamido-2-[3-(2-carboxyethylsulfanyl)propoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-sulfooxyoxane-2-carboxylic acid
• PubChem CID: 118327710
• Molecular Formula: C30H38N2O14S2
• Molecular Weight: 714.77 g/mol
• Exact Mass: 714.18
• IUPAC Name: (2R,4S,5S,6R)-5-acetamido-2-[3-(2-carboxyethylsulfanyl)propoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-sulfooxyoxane-2-carboxylic acid
• SMILES: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccc(-c3ccccc3)cc2)O[C@@](OCCCSCCC(=O)O)(C(=O)O)C[C@@H]1OS(=O)(=O)O
• InChI: InChI=1S/C30H38N2O14S2/c1-18(33)32-25-23(46-48(41,42)43)16-30(29(39)40,44-13-5-14-47-15-12-24(35)36)45-27(25)26(37)22(34)17-31-28(38)21-10-8-20(9-11-21)19-6-3-2-4-7-19/h2-4,6-11,22-23,25-27,34,37H,5,12-17H2,1H3,(H,31,38)(H,32,33)(H,35,36)(H,39,40)(H,41,42,43)/t22-,23+,25-,26-,27-,30-/m1/s1
• InChIKey: DGUPUEDEAJPDOQ-PSDUUTKLSA-N
• XLogP: 0.68
• TPSA: 255.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.77
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S,6R)-5-acetamido-2-[3-(2-carboxyethylsulfanyl)propoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-sulfooxyoxane-2-carboxylic acid?

The IUPAC name of (2R,4S,5S,6R)-5-acetamido-2-[3-(2-carboxyethylsulfanyl)propoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-sulfooxyoxane-2-carboxylic acid (CID 118327710) is (2R,4S,5S,6R)-5-acetamido-2-[3-(2-carboxyethylsulfanyl)propoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-sulfooxyoxane-2-carboxylic acid.

What is the SMILES notation for (2R,4S,5S,6R)-5-acetamido-2-[3-(2-carboxyethylsulfanyl)propoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-sulfooxyoxane-2-carboxylic acid?

The canonical SMILES for (2R,4S,5S,6R)-5-acetamido-2-[3-(2-carboxyethylsulfanyl)propoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-sulfooxyoxane-2-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccc(-c3ccccc3)cc2)O[C@@](OCCCSCCC(=O)O)(C(=O)O)C[C@@H]1OS(=O)(=O)O.

What is the InChIKey of (2R,4S,5S,6R)-5-acetamido-2-[3-(2-carboxyethylsulfanyl)propoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-sulfooxyoxane-2-carboxylic acid?

The InChIKey is DGUPUEDEAJPDOQ-PSDUUTKLSA-N. The full InChI is InChI=1S/C30H38N2O14S2/c1-18(33)32-25-23(46-48(41,42)43)16-30(29(39)40,44-13-5-14-47-15-12-24(35)36)45-27(25)26(37)22(34)17-31-28(38)21-10-8-20(9-11-21)19-6-3-2-4-7-19/h2-4,6-11,22-23,25-27,34,37H,5,12-17H2,1H3,(H,31,38)(H,32,33)(H,35,36)(H,39,40)(H,41,42,43)/t22-,23+,25-,26-,27-,30-/m1/s1.

What are the key properties of (2R,4S,5S,6R)-5-acetamido-2-[3-(2-carboxyethylsulfanyl)propoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-sulfooxyoxane-2-carboxylic acid?

(2R,4S,5S,6R)-5-acetamido-2-[3-(2-carboxyethylsulfanyl)propoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-sulfooxyoxane-2-carboxylic acid has a molecular weight of 714.77 g/mol, XLogP of 0.68, 18 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5S,6R)-5-acetamido-2-[3-(2-carboxyethylsulfanyl)propoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-sulfooxyoxane-2-carboxylic acid is sourced from PubChem (CID 118327710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).