(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxy-N-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]hexanamide

C15H30N2O12 — CID 14403953

About (2R,3R,4S,5R)-2,3,4,5,6-pentahydroxy-N-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]hexanamide

(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxy-N-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]hexanamide (PubChem CID 14403953) has the molecular formula C15H30N2O12 and a molecular weight of 430.41 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2,3,4,5,6-pentahydroxy-N-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]hexanamide.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2,3,4,5,6-pentahydroxy-N-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]hexanamide
• PubChem CID: 14403953
• Molecular Formula: C15H30N2O12
• Molecular Weight: 430.41 g/mol
• Exact Mass: 430.18
• IUPAC Name: (2R,3R,4S,5R)-2,3,4,5,6-pentahydroxy-N-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]hexanamide
• SMILES: O=C(NCCCNC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO
• InChI: InChI=1S/C15H30N2O12/c18-4-6(20)8(22)10(24)12(26)14(28)16-2-1-3-17-15(29)13(27)11(25)9(23)7(21)5-19/h6-13,18-27H,1-5H2,(H,16,28)(H,17,29)/t6-,7-,8+,9+,10-,11-,12-,13-/m1/s1
• InChIKey: TTZVMLCNXWOBGT-ZLVHXUGRSA-N
• XLogP: -7.52
• TPSA: 260.50 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	430.41
LogP ≤ 5	-7.52
H-Bond Donors ≤ 5	12
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,4S,5R)-2,3,4,5,6-pentahydroxy-N-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]hexanamide?

The IUPAC name of (2R,3R,4S,5R)-2,3,4,5,6-pentahydroxy-N-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]hexanamide (CID 14403953) is (2R,3R,4S,5R)-2,3,4,5,6-pentahydroxy-N-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]hexanamide.

What is the SMILES notation for (2R,3R,4S,5R)-2,3,4,5,6-pentahydroxy-N-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]hexanamide?

The canonical SMILES for (2R,3R,4S,5R)-2,3,4,5,6-pentahydroxy-N-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]hexanamide is O=C(NCCCNC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO.

What is the InChIKey of (2R,3R,4S,5R)-2,3,4,5,6-pentahydroxy-N-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]hexanamide?

The InChIKey is TTZVMLCNXWOBGT-ZLVHXUGRSA-N. The full InChI is InChI=1S/C15H30N2O12/c18-4-6(20)8(22)10(24)12(26)14(28)16-2-1-3-17-15(29)13(27)11(25)9(23)7(21)5-19/h6-13,18-27H,1-5H2,(H,16,28)(H,17,29)/t6-,7-,8+,9+,10-,11-,12-,13-/m1/s1.

What are the key properties of (2R,3R,4S,5R)-2,3,4,5,6-pentahydroxy-N-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]hexanamide?

(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxy-N-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]hexanamide has a molecular weight of 430.41 g/mol, XLogP of -7.52, 14 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2,3,4,5,6-pentahydroxy-N-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]hexanamide is sourced from PubChem (CID 14403953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).