2-ethyl-2,4-dimethyl-N-[3-[[2-[(E)-[(2R,3R,4S)-2,3,4,5,5-pentahydroxypentylidene]amino]oxyacetyl]amino]propyl]-N'-propan-2-ylpentanediamide

C22H42N4O9 — CID 123746252

About 2-ethyl-2,4-dimethyl-N-[3-[[2-[(E)-[(2R,3R,4S)-2,3,4,5,5-pentahydroxypentylidene]amino]oxyacetyl]amino]propyl]-N'-propan-2-ylpentanediamide

2-ethyl-2,4-dimethyl-N-[3-[[2-[(E)-[(2R,3R,4S)-2,3,4,5,5-pentahydroxypentylidene]amino]oxyacetyl]amino]propyl]-N'-propan-2-ylpentanediamide (PubChem CID 123746252) has the molecular formula C22H42N4O9 and a molecular weight of 506.60 g/mol. Its IUPAC name is 2-ethyl-2,4-dimethyl-N-[3-[[2-[(E)-[(2R,3R,4S)-2,3,4,5,5-pentahydroxypentylidene]amino]oxyacetyl]amino]propyl]-N'-propan-2-ylpentanediamide.

Molecular Properties

• Compound Name: 2-ethyl-2,4-dimethyl-N-[3-[[2-[(E)-[(2R,3R,4S)-2,3,4,5,5-pentahydroxypentylidene]amino]oxyacetyl]amino]propyl]-N'-propan-2-ylpentanediamide
• PubChem CID: 123746252
• Molecular Formula: C22H42N4O9
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.30
• IUPAC Name: 2-ethyl-2,4-dimethyl-N-[3-[[2-[(E)-[(2R,3R,4S)-2,3,4,5,5-pentahydroxypentylidene]amino]oxyacetyl]amino]propyl]-N'-propan-2-ylpentanediamide
• SMILES: CCC(C)(CC(C)C(=O)NC(C)C)C(=O)NCCCNC(=O)CO/N=C/[C@@H](O)[C@@H](O)[C@H](O)C(O)O
• InChI: InChI=1S/C22H42N4O9/c1-6-22(5,10-14(4)19(31)26-13(2)3)21(34)24-9-7-8-23-16(28)12-35-25-11-15(27)17(29)18(30)20(32)33/h11,13-15,17-18,20,27,29-30,32-33H,6-10,12H2,1-5H3,(H,23,28)(H,24,34)(H,26,31)/b25-11+/t14?,15-,17-,18+,22?/m1/s1
• InChIKey: XVUWYHYXVFVYIZ-NMKJDGDGSA-N
• XLogP: -2.03
• TPSA: 210.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	-2.03
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2,4-dimethyl-N-[3-[[2-[(E)-[(2R,3R,4S)-2,3,4,5,5-pentahydroxypentylidene]amino]oxyacetyl]amino]propyl]-N'-propan-2-ylpentanediamide?

The IUPAC name of 2-ethyl-2,4-dimethyl-N-[3-[[2-[(E)-[(2R,3R,4S)-2,3,4,5,5-pentahydroxypentylidene]amino]oxyacetyl]amino]propyl]-N'-propan-2-ylpentanediamide (CID 123746252) is 2-ethyl-2,4-dimethyl-N-[3-[[2-[(E)-[(2R,3R,4S)-2,3,4,5,5-pentahydroxypentylidene]amino]oxyacetyl]amino]propyl]-N'-propan-2-ylpentanediamide.

What is the SMILES notation for 2-ethyl-2,4-dimethyl-N-[3-[[2-[(E)-[(2R,3R,4S)-2,3,4,5,5-pentahydroxypentylidene]amino]oxyacetyl]amino]propyl]-N'-propan-2-ylpentanediamide?

The canonical SMILES for 2-ethyl-2,4-dimethyl-N-[3-[[2-[(E)-[(2R,3R,4S)-2,3,4,5,5-pentahydroxypentylidene]amino]oxyacetyl]amino]propyl]-N'-propan-2-ylpentanediamide is CCC(C)(CC(C)C(=O)NC(C)C)C(=O)NCCCNC(=O)CO/N=C/[C@@H](O)[C@@H](O)[C@H](O)C(O)O.

What is the InChIKey of 2-ethyl-2,4-dimethyl-N-[3-[[2-[(E)-[(2R,3R,4S)-2,3,4,5,5-pentahydroxypentylidene]amino]oxyacetyl]amino]propyl]-N'-propan-2-ylpentanediamide?

The InChIKey is XVUWYHYXVFVYIZ-NMKJDGDGSA-N. The full InChI is InChI=1S/C22H42N4O9/c1-6-22(5,10-14(4)19(31)26-13(2)3)21(34)24-9-7-8-23-16(28)12-35-25-11-15(27)17(29)18(30)20(32)33/h11,13-15,17-18,20,27,29-30,32-33H,6-10,12H2,1-5H3,(H,23,28)(H,24,34)(H,26,31)/b25-11+/t14?,15-,17-,18+,22?/m1/s1.

What are the key properties of 2-ethyl-2,4-dimethyl-N-[3-[[2-[(E)-[(2R,3R,4S)-2,3,4,5,5-pentahydroxypentylidene]amino]oxyacetyl]amino]propyl]-N'-propan-2-ylpentanediamide?

2-ethyl-2,4-dimethyl-N-[3-[[2-[(E)-[(2R,3R,4S)-2,3,4,5,5-pentahydroxypentylidene]amino]oxyacetyl]amino]propyl]-N'-propan-2-ylpentanediamide has a molecular weight of 506.60 g/mol, XLogP of -2.03, 17 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-2,4-dimethyl-N-[3-[[2-[(E)-[(2R,3R,4S)-2,3,4,5,5-pentahydroxypentylidene]amino]oxyacetyl]amino]propyl]-N'-propan-2-ylpentanediamide is sourced from PubChem (CID 123746252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).