sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-thiophen-3-ylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]benzoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-thiophen-3-ylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid

C62H76N6NaO20S4+ — CID 71621181

About sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-thiophen-3-ylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]benzoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-thiophen-3-ylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid

sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-thiophen-3-ylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]benzoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-thiophen-3-ylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 71621181) has the molecular formula C62H76N6NaO20S4+ and a molecular weight of 1376.57 g/mol. Its IUPAC name is sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-thiophen-3-ylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]benzoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-thiophen-3-ylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-thiophen-3-ylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]benzoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-thiophen-3-ylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 71621181
• Molecular Formula: C62H76N6NaO20S4+
• Molecular Weight: 1376.57 g/mol
• Exact Mass: 1375.39
• IUPAC Name: sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-thiophen-3-ylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]benzoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-thiophen-3-ylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)N[C@@H]1[C@@H](O)C[C@](OCCCSCCNC(=O)c2ccc(C(=O)NCCSCCCO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H](C(O)[C@H](O)CNC(=O)c4ccc(-c5ccsc5)cc4)O3)cc2)(C(=O)O)O[C@H]1C(O)[C@H](O)CNC(=O)c1ccc(-c2ccsc2)cc1.[Na+]
• InChI: InChI=1S/C62H76N6O20S4.Na/c1-35(69)67-49-45(71)29-61(59(81)82,87-53(49)51(75)47(73)31-65-57(79)41-9-5-37(6-10-41)43-17-25-91-33-43)85-21-3-23-89-27-19-63-55(77)39-13-15-40(16-14-39)56(78)64-20-28-90-24-4-22-86-62(60(83)84)30-46(72)50(68-36(2)70)54(88-62)52(76)48(74)32-66-58(80)42-11-7-38(8-12-42)44-18-26-92-34-44;/h5-18,25-26,33-34,45-54,71-76H,3-4,19-24,27-32H2,1-2H3,(H,63,77)(H,64,78)(H,65,79)(H,66,80)(H,67,69)(H,68,70)(H,81,82)(H,83,84);/q;+1/t45-,46-,47+,48+,49+,50+,51?,52?,53+,54+,61+,62+;/m0./s1
• InChIKey: AKJWOIWIIQOMHV-DOERMFIASA-N
• XLogP: -0.94
• TPSA: 407.50 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 22
• Rotatable Bonds: 34
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1376.57
LogP ≤ 5	-0.94
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-thiophen-3-ylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]benzoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-thiophen-3-ylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid?

The IUPAC name of sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-thiophen-3-ylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]benzoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-thiophen-3-ylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid (CID 71621181) is sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-thiophen-3-ylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]benzoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-thiophen-3-ylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid.

What is the SMILES notation for sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-thiophen-3-ylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]benzoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-thiophen-3-ylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid?

The canonical SMILES for sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-thiophen-3-ylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]benzoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-thiophen-3-ylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid is CC(=O)N[C@@H]1[C@@H](O)C[C@](OCCCSCCNC(=O)c2ccc(C(=O)NCCSCCCO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H](C(O)[C@H](O)CNC(=O)c4ccc(-c5ccsc5)cc4)O3)cc2)(C(=O)O)O[C@H]1C(O)[C@H](O)CNC(=O)c1ccc(-c2ccsc2)cc1.[Na+].

What is the InChIKey of sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-thiophen-3-ylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]benzoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-thiophen-3-ylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid?

The InChIKey is AKJWOIWIIQOMHV-DOERMFIASA-N. The full InChI is InChI=1S/C62H76N6O20S4.Na/c1-35(69)67-49-45(71)29-61(59(81)82,87-53(49)51(75)47(73)31-65-57(79)41-9-5-37(6-10-41)43-17-25-91-33-43)85-21-3-23-89-27-19-63-55(77)39-13-15-40(16-14-39)56(78)64-20-28-90-24-4-22-86-62(60(83)84)30-46(72)50(68-36(2)70)54(88-62)52(76)48(74)32-66-58(80)42-11-7-38(8-12-42)44-18-26-92-34-44;/h5-18,25-26,33-34,45-54,71-76H,3-4,19-24,27-32H2,1-2H3,(H,63,77)(H,64,78)(H,65,79)(H,66,80)(H,67,69)(H,68,70)(H,81,82)(H,83,84);/q;+1/t45-,46-,47+,48+,49+,50+,51?,52?,53+,54+,61+,62+;/m0./s1.

What are the key properties of sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-thiophen-3-ylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]benzoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-thiophen-3-ylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid?

sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-thiophen-3-ylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]benzoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-thiophen-3-ylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 1376.57 g/mol, XLogP of -0.94, 34 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-thiophen-3-ylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]benzoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-thiophen-3-ylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 71621181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).