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-phenylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylamino]methyl]phenyl]methylamino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid

C66H84N6NaO18S2+ — CID 71622088

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-phenylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylamino]methyl]phenyl]methylamino]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-[[4-[[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]methyl]phenyl]methylamino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 71622088) has the molecular formula C66H84N6NaO18S2+ and a molecular weight of 1336.55 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-phenylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylamino]methyl]phenyl]methylamino]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-[[4-[[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]methyl]phenyl]methylamino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 71622088
• Molecular Formula: C66H84N6NaO18S2+
• Molecular Weight: 1336.55 g/mol
• Exact Mass: 1335.52
• 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-phenylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylamino]methyl]phenyl]methylamino]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@](OCCCSCCNCc2ccc(CNCCSCCCO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H](C(O)[C@H](O)CNC(=O)c4ccc(-c5ccccc5)cc4)O3)cc2)(C(=O)O)O[C@H]1C(O)[C@H](O)CNC(=O)c1ccc(-c2ccccc2)cc1.[Na+]
• InChI: InChI=1S/C66H84N6O18S2.Na/c1-41(73)71-55-51(75)35-65(63(83)84,89-59(55)57(79)53(77)39-69-61(81)49-23-19-47(20-24-49)45-11-5-3-6-12-45)87-29-9-31-91-33-27-67-37-43-15-17-44(18-16-43)38-68-28-34-92-32-10-30-88-66(64(85)86)36-52(76)56(72-42(2)74)60(90-66)58(80)54(78)40-70-62(82)50-25-21-48(22-26-50)46-13-7-4-8-14-46;/h3-8,11-26,51-60,67-68,75-80H,9-10,27-40H2,1-2H3,(H,69,81)(H,70,82)(H,71,73)(H,72,74)(H,83,84)(H,85,86);/q;+1/t51-,52-,53+,54+,55+,56+,57?,58?,59+,60+,65+,66+;/m0./s1
• InChIKey: WNRLASNAGWOEBY-QXSHGZSISA-N
• XLogP: -0.34
• TPSA: 373.36 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 36
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1336.55
LogP ≤ 5	-0.34
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	20

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-phenylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylamino]methyl]phenyl]methylamino]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-[[4-[[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]methyl]phenyl]methylamino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid (CID 71622088) 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-phenylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylamino]methyl]phenyl]methylamino]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-[[4-[[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]methyl]phenyl]methylamino]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-[[4-[[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]methyl]phenyl]methylamino]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@](OCCCSCCNCc2ccc(CNCCSCCCO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H](C(O)[C@H](O)CNC(=O)c4ccc(-c5ccccc5)cc4)O3)cc2)(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-[[4-[[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]methyl]phenyl]methylamino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid?

The InChIKey is WNRLASNAGWOEBY-QXSHGZSISA-N. The full InChI is InChI=1S/C66H84N6O18S2.Na/c1-41(73)71-55-51(75)35-65(63(83)84,89-59(55)57(79)53(77)39-69-61(81)49-23-19-47(20-24-49)45-11-5-3-6-12-45)87-29-9-31-91-33-27-67-37-43-15-17-44(18-16-43)38-68-28-34-92-32-10-30-88-66(64(85)86)36-52(76)56(72-42(2)74)60(90-66)58(80)54(78)40-70-62(82)50-25-21-48(22-26-50)46-13-7-4-8-14-46;/h3-8,11-26,51-60,67-68,75-80H,9-10,27-40H2,1-2H3,(H,69,81)(H,70,82)(H,71,73)(H,72,74)(H,83,84)(H,85,86);/q;+1/t51-,52-,53+,54+,55+,56+,57?,58?,59+,60+,65+,66+;/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-phenylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylamino]methyl]phenyl]methylamino]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-[[4-[[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]methyl]phenyl]methylamino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 1336.55 g/mol, XLogP of -0.34, 36 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-[[4-[[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]methyl]phenyl]methylamino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 71622088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).