2-[2-[[2-[chloro(methyl)amino]-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]ethylamino]hexanoyl]amino]propanoylamino]propanoic acid

C22H41ClN4O10 — CID 123933765

About 2-[2-[[2-[chloro(methyl)amino]-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]ethylamino]hexanoyl]amino]propanoylamino]propanoic acid

2-[2-[[2-[chloro(methyl)amino]-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]ethylamino]hexanoyl]amino]propanoylamino]propanoic acid (PubChem CID 123933765) has the molecular formula C22H41ClN4O10 and a molecular weight of 557.04 g/mol. Its IUPAC name is 2-[2-[[2-[chloro(methyl)amino]-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]ethylamino]hexanoyl]amino]propanoylamino]propanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[chloro(methyl)amino]-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]ethylamino]hexanoyl]amino]propanoylamino]propanoic acid
• PubChem CID: 123933765
• Molecular Formula: C22H41ClN4O10
• Molecular Weight: 557.04 g/mol
• Exact Mass: 556.25
• IUPAC Name: 2-[2-[[2-[chloro(methyl)amino]-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]ethylamino]hexanoyl]amino]propanoylamino]propanoic acid
• SMILES: COC1(CCNCCCCC(C(=O)NC(C)C(=O)NC(C)C(=O)O)N(C)Cl)OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C22H41ClN4O10/c1-12(19(32)26-13(2)21(34)35)25-20(33)14(27(3)23)7-5-6-9-24-10-8-22(36-4)18(31)17(30)16(29)15(11-28)37-22/h12-18,24,28-31H,5-11H2,1-4H3,(H,25,33)(H,26,32)(H,34,35)
• InChIKey: BPRMBMOJTUBPIH-UHFFFAOYSA-N
• XLogP: -2.50
• TPSA: 210.15 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	557.04
LogP ≤ 5	-2.50
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[chloro(methyl)amino]-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]ethylamino]hexanoyl]amino]propanoylamino]propanoic acid?

The IUPAC name of 2-[2-[[2-[chloro(methyl)amino]-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]ethylamino]hexanoyl]amino]propanoylamino]propanoic acid (CID 123933765) is 2-[2-[[2-[chloro(methyl)amino]-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]ethylamino]hexanoyl]amino]propanoylamino]propanoic acid.

What is the SMILES notation for 2-[2-[[2-[chloro(methyl)amino]-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]ethylamino]hexanoyl]amino]propanoylamino]propanoic acid?

The canonical SMILES for 2-[2-[[2-[chloro(methyl)amino]-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]ethylamino]hexanoyl]amino]propanoylamino]propanoic acid is COC1(CCNCCCCC(C(=O)NC(C)C(=O)NC(C)C(=O)O)N(C)Cl)OC(CO)C(O)C(O)C1O.

What is the InChIKey of 2-[2-[[2-[chloro(methyl)amino]-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]ethylamino]hexanoyl]amino]propanoylamino]propanoic acid?

The InChIKey is BPRMBMOJTUBPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41ClN4O10/c1-12(19(32)26-13(2)21(34)35)25-20(33)14(27(3)23)7-5-6-9-24-10-8-22(36-4)18(31)17(30)16(29)15(11-28)37-22/h12-18,24,28-31H,5-11H2,1-4H3,(H,25,33)(H,26,32)(H,34,35).

What are the key properties of 2-[2-[[2-[chloro(methyl)amino]-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]ethylamino]hexanoyl]amino]propanoylamino]propanoic acid?

2-[2-[[2-[chloro(methyl)amino]-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]ethylamino]hexanoyl]amino]propanoylamino]propanoic acid has a molecular weight of 557.04 g/mol, XLogP of -2.50, 16 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[chloro(methyl)amino]-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]ethylamino]hexanoyl]amino]propanoylamino]propanoic acid is sourced from PubChem (CID 123933765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).