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

C61H78N6NaO20S2+ — CID 71621177

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

sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[3-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylamino]-3-oxopropanoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 71621177) has the molecular formula C61H78N6NaO20S2+ and a molecular weight of 1302.44 g/mol. Its IUPAC name is sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[3-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylamino]-3-oxopropanoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[3-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylamino]-3-oxopropanoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 71621177
• Molecular Formula: C61H78N6NaO20S2+
• Molecular Weight: 1302.44 g/mol
• Exact Mass: 1301.46
• IUPAC Name: sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[3-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylamino]-3-oxopropanoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)N[C@@H]1[C@@H](O)C[C@](OCCCSCCNC(=O)CC(=O)NCCSCCCO[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H](C(O)[C@H](O)CNC(=O)c3ccc(-c4ccccc4)cc3)O2)(C(=O)O)O[C@H]1C(O)[C@H](O)CNC(=O)c1ccc(-c2ccccc2)cc1.[Na+]
• InChI: InChI=1S/C61H78N6O20S2.Na/c1-36(68)66-50-44(70)32-60(58(80)81,86-54(50)52(76)46(72)34-64-56(78)42-19-15-40(16-20-42)38-11-5-3-6-12-38)84-25-9-27-88-29-23-62-48(74)31-49(75)63-24-30-89-28-10-26-85-61(59(82)83)33-45(71)51(67-37(2)69)55(87-61)53(77)47(73)35-65-57(79)43-21-17-41(18-22-43)39-13-7-4-8-14-39;/h3-8,11-22,44-47,50-55,70-73,76-77H,9-10,23-35H2,1-2H3,(H,62,74)(H,63,75)(H,64,78)(H,65,79)(H,66,68)(H,67,69)(H,80,81)(H,82,83);/q;+1/t44-,45-,46+,47+,50+,51+,52?,53?,54+,55+,60+,61+;/m0./s1
• InChIKey: HCEWFZUDSHASQP-ZDFWSYDKSA-N
• XLogP: -2.60
• TPSA: 407.50 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 34
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1302.44
LogP ≤ 5	-2.60
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[3-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylamino]-3-oxopropanoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid (CID 71621177) is sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[3-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylamino]-3-oxopropanoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid.

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

The canonical SMILES for sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[3-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylamino]-3-oxopropanoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid is CC(=O)N[C@@H]1[C@@H](O)C[C@](OCCCSCCNC(=O)CC(=O)NCCSCCCO[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H](C(O)[C@H](O)CNC(=O)c3ccc(-c4ccccc4)cc3)O2)(C(=O)O)O[C@H]1C(O)[C@H](O)CNC(=O)c1ccc(-c2ccccc2)cc1.[Na+].

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

The InChIKey is HCEWFZUDSHASQP-ZDFWSYDKSA-N. The full InChI is InChI=1S/C61H78N6O20S2.Na/c1-36(68)66-50-44(70)32-60(58(80)81,86-54(50)52(76)46(72)34-64-56(78)42-19-15-40(16-20-42)38-11-5-3-6-12-38)84-25-9-27-88-29-23-62-48(74)31-49(75)63-24-30-89-28-10-26-85-61(59(82)83)33-45(71)51(67-37(2)69)55(87-61)53(77)47(73)35-65-57(79)43-21-17-41(18-22-43)39-13-7-4-8-14-39;/h3-8,11-22,44-47,50-55,70-73,76-77H,9-10,23-35H2,1-2H3,(H,62,74)(H,63,75)(H,64,78)(H,65,79)(H,66,68)(H,67,69)(H,80,81)(H,82,83);/q;+1/t44-,45-,46+,47+,50+,51+,52?,53?,54+,55+,60+,61+;/m0./s1.

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

sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[3-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylamino]-3-oxopropanoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 1302.44 g/mol, XLogP of -2.60, 34 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[3-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylamino]-3-oxopropanoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 71621177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).