methyl 3-[2-[[2-[2-oxo-2-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]ethoxy]acetyl]amino]ethoxy]benzoate

C23H34N2O12 — CID 11489443

About methyl 3-[2-[[2-[2-oxo-2-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]ethoxy]acetyl]amino]ethoxy]benzoate

methyl 3-[2-[[2-[2-oxo-2-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]ethoxy]acetyl]amino]ethoxy]benzoate (PubChem CID 11489443) has the molecular formula C23H34N2O12 and a molecular weight of 530.53 g/mol. Its IUPAC name is methyl 3-[2-[[2-[2-oxo-2-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]ethoxy]acetyl]amino]ethoxy]benzoate.

Molecular Properties

• Compound Name: methyl 3-[2-[[2-[2-oxo-2-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]ethoxy]acetyl]amino]ethoxy]benzoate
• PubChem CID: 11489443
• Molecular Formula: C23H34N2O12
• Molecular Weight: 530.53 g/mol
• Exact Mass: 530.21
• IUPAC Name: methyl 3-[2-[[2-[2-oxo-2-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]ethoxy]acetyl]amino]ethoxy]benzoate
• SMILES: COC(=O)c1cccc(OCCNC(=O)COCC(=O)NCCCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1
• InChI: InChI=1S/C23H34N2O12/c1-33-22(32)14-4-2-5-15(10-14)35-9-7-25-18(28)13-34-12-17(27)24-6-3-8-36-23-21(31)20(30)19(29)16(11-26)37-23/h2,4-5,10,16,19-21,23,26,29-31H,3,6-9,11-13H2,1H3,(H,24,27)(H,25,28)/t16-,19-,20+,21+,23+/m1/s1
• InChIKey: RLHDXQZZEIOTTL-GGKYTPRKSA-N
• XLogP: -2.69
• TPSA: 202.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	530.53
LogP ≤ 5	-2.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[2-[2-oxo-2-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]ethoxy]acetyl]amino]ethoxy]benzoate?

The IUPAC name of methyl 3-[2-[[2-[2-oxo-2-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]ethoxy]acetyl]amino]ethoxy]benzoate (CID 11489443) is methyl 3-[2-[[2-[2-oxo-2-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]ethoxy]acetyl]amino]ethoxy]benzoate.

What is the SMILES notation for methyl 3-[2-[[2-[2-oxo-2-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]ethoxy]acetyl]amino]ethoxy]benzoate?

The canonical SMILES for methyl 3-[2-[[2-[2-oxo-2-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]ethoxy]acetyl]amino]ethoxy]benzoate is COC(=O)c1cccc(OCCNC(=O)COCC(=O)NCCCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1.

What is the InChIKey of methyl 3-[2-[[2-[2-oxo-2-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]ethoxy]acetyl]amino]ethoxy]benzoate?

The InChIKey is RLHDXQZZEIOTTL-GGKYTPRKSA-N. The full InChI is InChI=1S/C23H34N2O12/c1-33-22(32)14-4-2-5-15(10-14)35-9-7-25-18(28)13-34-12-17(27)24-6-3-8-36-23-21(31)20(30)19(29)16(11-26)37-23/h2,4-5,10,16,19-21,23,26,29-31H,3,6-9,11-13H2,1H3,(H,24,27)(H,25,28)/t16-,19-,20+,21+,23+/m1/s1.

What are the key properties of methyl 3-[2-[[2-[2-oxo-2-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]ethoxy]acetyl]amino]ethoxy]benzoate?

methyl 3-[2-[[2-[2-oxo-2-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]ethoxy]acetyl]amino]ethoxy]benzoate has a molecular weight of 530.53 g/mol, XLogP of -2.69, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[[2-[2-oxo-2-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]ethoxy]acetyl]amino]ethoxy]benzoate is sourced from PubChem (CID 11489443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).