sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[[4-amino-5-(2-ethylsulfanylethylamino)-5-oxopentanoyl]amino]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate

C36H50N5NaO11S2 — CID 140763410

About sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[[4-amino-5-(2-ethylsulfanylethylamino)-5-oxopentanoyl]amino]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate

sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[[4-amino-5-(2-ethylsulfanylethylamino)-5-oxopentanoyl]amino]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate (PubChem CID 140763410) has the molecular formula C36H50N5NaO11S2 and a molecular weight of 815.94 g/mol. Its IUPAC name is sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[[4-amino-5-(2-ethylsulfanylethylamino)-5-oxopentanoyl]amino]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[[4-amino-5-(2-ethylsulfanylethylamino)-5-oxopentanoyl]amino]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate
• PubChem CID: 140763410
• Molecular Formula: C36H50N5NaO11S2
• Molecular Weight: 815.94 g/mol
• Exact Mass: 815.28
• IUPAC Name: sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[[4-amino-5-(2-ethylsulfanylethylamino)-5-oxopentanoyl]amino]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate
• SMILES: CCSCCNC(=O)C(N)CCC(=O)NSCCCO[C@]1(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccc(-c3ccccc3)cc2)O1.[Na+]
• InChI: InChI=1S/C36H51N5O11S2.Na/c1-3-53-19-16-38-34(48)26(37)14-15-29(45)41-54-18-7-17-51-36(35(49)50)20-27(43)30(40-22(2)42)32(52-36)31(46)28(44)21-39-33(47)25-12-10-24(11-13-25)23-8-5-4-6-9-23;/h4-6,8-13,26-28,30-32,43-44,46H,3,7,14-21,37H2,1-2H3,(H,38,48)(H,39,47)(H,40,42)(H,41,45)(H,49,50);/q;+1/p-1/t26?,27-,28+,30+,31+,32+,36+;/m0./s1
• InChIKey: LVOXBOUSNOWNOE-NDURSTOLSA-M
• XLogP: -3.94
• TPSA: 261.70 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	815.94
LogP ≤ 5	-3.94
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[[4-amino-5-(2-ethylsulfanylethylamino)-5-oxopentanoyl]amino]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate?

The IUPAC name of sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[[4-amino-5-(2-ethylsulfanylethylamino)-5-oxopentanoyl]amino]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate (CID 140763410) is sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[[4-amino-5-(2-ethylsulfanylethylamino)-5-oxopentanoyl]amino]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate.

What is the SMILES notation for sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[[4-amino-5-(2-ethylsulfanylethylamino)-5-oxopentanoyl]amino]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate?

The canonical SMILES for sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[[4-amino-5-(2-ethylsulfanylethylamino)-5-oxopentanoyl]amino]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate is CCSCCNC(=O)C(N)CCC(=O)NSCCCO[C@]1(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccc(-c3ccccc3)cc2)O1.[Na+].

What is the InChIKey of sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[[4-amino-5-(2-ethylsulfanylethylamino)-5-oxopentanoyl]amino]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate?

The InChIKey is LVOXBOUSNOWNOE-NDURSTOLSA-M. The full InChI is InChI=1S/C36H51N5O11S2.Na/c1-3-53-19-16-38-34(48)26(37)14-15-29(45)41-54-18-7-17-51-36(35(49)50)20-27(43)30(40-22(2)42)32(52-36)31(46)28(44)21-39-33(47)25-12-10-24(11-13-25)23-8-5-4-6-9-23;/h4-6,8-13,26-28,30-32,43-44,46H,3,7,14-21,37H2,1-2H3,(H,38,48)(H,39,47)(H,40,42)(H,41,45)(H,49,50);/q;+1/p-1/t26?,27-,28+,30+,31+,32+,36+;/m0./s1.

What are the key properties of sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[[4-amino-5-(2-ethylsulfanylethylamino)-5-oxopentanoyl]amino]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate?

sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[[4-amino-5-(2-ethylsulfanylethylamino)-5-oxopentanoyl]amino]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate has a molecular weight of 815.94 g/mol, XLogP of -3.94, 22 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[[4-amino-5-(2-ethylsulfanylethylamino)-5-oxopentanoyl]amino]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate is sourced from PubChem (CID 140763410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).