2-amino-N-[5-methyl-1,4-dioxo-1-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexan-3-yl]decanamide

C23H43N3O8 — CID 70882077

About 2-amino-N-[5-methyl-1,4-dioxo-1-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexan-3-yl]decanamide

2-amino-N-[5-methyl-1,4-dioxo-1-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexan-3-yl]decanamide (PubChem CID 70882077) has the molecular formula C23H43N3O8 and a molecular weight of 489.61 g/mol. Its IUPAC name is 2-amino-N-[5-methyl-1,4-dioxo-1-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexan-3-yl]decanamide.

Molecular Properties

• Compound Name: 2-amino-N-[5-methyl-1,4-dioxo-1-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexan-3-yl]decanamide
• PubChem CID: 70882077
• Molecular Formula: C23H43N3O8
• Molecular Weight: 489.61 g/mol
• Exact Mass: 489.31
• IUPAC Name: 2-amino-N-[5-methyl-1,4-dioxo-1-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexan-3-yl]decanamide
• SMILES: CCCCCCCCC(N)C(=O)NC(CC(=O)N[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)C(=O)C(C)C
• InChI: InChI=1S/C23H43N3O8/c1-4-5-6-7-8-9-10-14(24)22(33)25-15(18(29)13(2)3)11-17(28)26-23-21(32)20(31)19(30)16(12-27)34-23/h13-16,19-21,23,27,30-32H,4-12,24H2,1-3H3,(H,25,33)(H,26,28)/t14?,15?,16?,19-,20+,21?,23-/m1/s1
• InChIKey: NLPPZXKSJBYVLN-SHNWHBKWSA-N
• XLogP: -0.92
• TPSA: 191.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.61
LogP ≤ 5	-0.92
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[5-methyl-1,4-dioxo-1-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexan-3-yl]decanamide?

The IUPAC name of 2-amino-N-[5-methyl-1,4-dioxo-1-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexan-3-yl]decanamide (CID 70882077) is 2-amino-N-[5-methyl-1,4-dioxo-1-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexan-3-yl]decanamide.

What is the SMILES notation for 2-amino-N-[5-methyl-1,4-dioxo-1-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexan-3-yl]decanamide?

The canonical SMILES for 2-amino-N-[5-methyl-1,4-dioxo-1-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexan-3-yl]decanamide is CCCCCCCCC(N)C(=O)NC(CC(=O)N[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)C(=O)C(C)C.

What is the InChIKey of 2-amino-N-[5-methyl-1,4-dioxo-1-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexan-3-yl]decanamide?

The InChIKey is NLPPZXKSJBYVLN-SHNWHBKWSA-N. The full InChI is InChI=1S/C23H43N3O8/c1-4-5-6-7-8-9-10-14(24)22(33)25-15(18(29)13(2)3)11-17(28)26-23-21(32)20(31)19(30)16(12-27)34-23/h13-16,19-21,23,27,30-32H,4-12,24H2,1-3H3,(H,25,33)(H,26,28)/t14?,15?,16?,19-,20+,21?,23-/m1/s1.

What are the key properties of 2-amino-N-[5-methyl-1,4-dioxo-1-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexan-3-yl]decanamide?

2-amino-N-[5-methyl-1,4-dioxo-1-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexan-3-yl]decanamide has a molecular weight of 489.61 g/mol, XLogP of -0.92, 15 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[5-methyl-1,4-dioxo-1-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexan-3-yl]decanamide is sourced from PubChem (CID 70882077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).