(2R,3R,4R,5R)-N-(6-aminohexyl)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide

C18H36N2O11 — CID 44602453

About (2R,3R,4R,5R)-N-(6-aminohexyl)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide

(2R,3R,4R,5R)-N-(6-aminohexyl)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide (PubChem CID 44602453) has the molecular formula C18H36N2O11 and a molecular weight of 456.49 g/mol. Its IUPAC name is (2R,3R,4R,5R)-N-(6-aminohexyl)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide.

Molecular Properties

• Compound Name: (2R,3R,4R,5R)-N-(6-aminohexyl)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
• PubChem CID: 44602453
• Molecular Formula: C18H36N2O11
• Molecular Weight: 456.49 g/mol
• Exact Mass: 456.23
• IUPAC Name: (2R,3R,4R,5R)-N-(6-aminohexyl)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
• SMILES: NCCCCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO
• InChI: InChI=1S/C18H36N2O11/c19-5-3-1-2-4-6-20-17(29)14(27)13(26)16(9(23)7-21)31-18-15(28)12(25)11(24)10(8-22)30-18/h9-16,18,21-28H,1-8,19H2,(H,20,29)/t9-,10-,11+,12+,13-,14-,15-,16-,18+/m1/s1
• InChIKey: VYYLHGUCGGKBNS-KHESNHTOSA-N
• XLogP: -5.12
• TPSA: 235.42 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	456.49
LogP ≤ 5	-5.12
H-Bond Donors ≤ 5	10
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 (2R,3R,4R,5R)-N-(6-aminohexyl)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide?

The IUPAC name of (2R,3R,4R,5R)-N-(6-aminohexyl)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide (CID 44602453) is (2R,3R,4R,5R)-N-(6-aminohexyl)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide.

What is the SMILES notation for (2R,3R,4R,5R)-N-(6-aminohexyl)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide?

The canonical SMILES for (2R,3R,4R,5R)-N-(6-aminohexyl)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide is NCCCCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO.

What is the InChIKey of (2R,3R,4R,5R)-N-(6-aminohexyl)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide?

The InChIKey is VYYLHGUCGGKBNS-KHESNHTOSA-N. The full InChI is InChI=1S/C18H36N2O11/c19-5-3-1-2-4-6-20-17(29)14(27)13(26)16(9(23)7-21)31-18-15(28)12(25)11(24)10(8-22)30-18/h9-16,18,21-28H,1-8,19H2,(H,20,29)/t9-,10-,11+,12+,13-,14-,15-,16-,18+/m1/s1.

What are the key properties of (2R,3R,4R,5R)-N-(6-aminohexyl)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide?

(2R,3R,4R,5R)-N-(6-aminohexyl)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide has a molecular weight of 456.49 g/mol, XLogP of -5.12, 14 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R)-N-(6-aminohexyl)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide is sourced from PubChem (CID 44602453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).