sodium (2R,4S,5R)-5-acetamido-2-[2-[1-[(5-amino-1H-indol-3-yl)methyl]triazol-4-yl]ethoxy]-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylate

C31H36N7NaO9 — CID 162408861

About sodium (2R,4S,5R)-5-acetamido-2-[2-[1-[(5-amino-1H-indol-3-yl)methyl]triazol-4-yl]ethoxy]-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylate

sodium (2R,4S,5R)-5-acetamido-2-[2-[1-[(5-amino-1H-indol-3-yl)methyl]triazol-4-yl]ethoxy]-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylate (PubChem CID 162408861) has the molecular formula C31H36N7NaO9 and a molecular weight of 673.66 g/mol. Its IUPAC name is sodium (2R,4S,5R)-5-acetamido-2-[2-[1-[(5-amino-1H-indol-3-yl)methyl]triazol-4-yl]ethoxy]-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: sodium (2R,4S,5R)-5-acetamido-2-[2-[1-[(5-amino-1H-indol-3-yl)methyl]triazol-4-yl]ethoxy]-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylate
• PubChem CID: 162408861
• Molecular Formula: C31H36N7NaO9
• Molecular Weight: 673.66 g/mol
• Exact Mass: 673.25
• IUPAC Name: sodium (2R,4S,5R)-5-acetamido-2-[2-[1-[(5-amino-1H-indol-3-yl)methyl]triazol-4-yl]ethoxy]-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylate
• SMILES: CC(=O)N[C@H]1C([C@H](O)[C@H](O)CNC(=O)c2ccccc2)O[C@@](OCCc2cn(Cc3c[nH]c4ccc(N)cc34)nn2)(C(=O)[O-])C[C@@H]1O.[Na+]
• InChI: InChI=1S/C31H37N7O9.Na/c1-17(39)35-26-24(40)12-31(30(44)45,47-28(26)27(42)25(41)14-34-29(43)18-5-3-2-4-6-18)46-10-9-21-16-38(37-36-21)15-19-13-33-23-8-7-20(32)11-22(19)23;/h2-8,11,13,16,24-28,33,40-42H,9-10,12,14-15,32H2,1H3,(H,34,43)(H,35,39)(H,44,45);/q;+1/p-1/t24-,25+,26+,27+,28?,31+;/m0./s1
• InChIKey: ASJXZCQVGQTCAP-OEOCAGINSA-M
• XLogP: -4.79
• TPSA: 250.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	673.66
LogP ≤ 5	-4.79
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium (2R,4S,5R)-5-acetamido-2-[2-[1-[(5-amino-1H-indol-3-yl)methyl]triazol-4-yl]ethoxy]-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylate?

The IUPAC name of sodium (2R,4S,5R)-5-acetamido-2-[2-[1-[(5-amino-1H-indol-3-yl)methyl]triazol-4-yl]ethoxy]-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylate (CID 162408861) is sodium (2R,4S,5R)-5-acetamido-2-[2-[1-[(5-amino-1H-indol-3-yl)methyl]triazol-4-yl]ethoxy]-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylate.

What is the SMILES notation for sodium (2R,4S,5R)-5-acetamido-2-[2-[1-[(5-amino-1H-indol-3-yl)methyl]triazol-4-yl]ethoxy]-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylate?

The canonical SMILES for sodium (2R,4S,5R)-5-acetamido-2-[2-[1-[(5-amino-1H-indol-3-yl)methyl]triazol-4-yl]ethoxy]-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylate is CC(=O)N[C@H]1C([C@H](O)[C@H](O)CNC(=O)c2ccccc2)O[C@@](OCCc2cn(Cc3c[nH]c4ccc(N)cc34)nn2)(C(=O)[O-])C[C@@H]1O.[Na+].

What is the InChIKey of sodium (2R,4S,5R)-5-acetamido-2-[2-[1-[(5-amino-1H-indol-3-yl)methyl]triazol-4-yl]ethoxy]-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylate?

The InChIKey is ASJXZCQVGQTCAP-OEOCAGINSA-M. The full InChI is InChI=1S/C31H37N7O9.Na/c1-17(39)35-26-24(40)12-31(30(44)45,47-28(26)27(42)25(41)14-34-29(43)18-5-3-2-4-6-18)46-10-9-21-16-38(37-36-21)15-19-13-33-23-8-7-20(32)11-22(19)23;/h2-8,11,13,16,24-28,33,40-42H,9-10,12,14-15,32H2,1H3,(H,34,43)(H,35,39)(H,44,45);/q;+1/p-1/t24-,25+,26+,27+,28?,31+;/m0./s1.

What are the key properties of sodium (2R,4S,5R)-5-acetamido-2-[2-[1-[(5-amino-1H-indol-3-yl)methyl]triazol-4-yl]ethoxy]-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylate?

sodium (2R,4S,5R)-5-acetamido-2-[2-[1-[(5-amino-1H-indol-3-yl)methyl]triazol-4-yl]ethoxy]-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylate has a molecular weight of 673.66 g/mol, XLogP of -4.79, 13 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2R,4S,5R)-5-acetamido-2-[2-[1-[(5-amino-1H-indol-3-yl)methyl]triazol-4-yl]ethoxy]-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylate is sourced from PubChem (CID 162408861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).