6-(propanoylamino)-N,N-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide

C25H46N2O14 — CID 170422234

About 6-(propanoylamino)-N,N-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide

6-(propanoylamino)-N,N-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide (PubChem CID 170422234) has the molecular formula C25H46N2O14 and a molecular weight of 598.64 g/mol. Its IUPAC name is 6-(propanoylamino)-N,N-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide.

Molecular Properties

• Compound Name: 6-(propanoylamino)-N,N-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide
• PubChem CID: 170422234
• Molecular Formula: C25H46N2O14
• Molecular Weight: 598.64 g/mol
• Exact Mass: 598.29
• IUPAC Name: 6-(propanoylamino)-N,N-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide
• SMILES: CCC(=O)NCCCCCC(=O)N(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C25H46N2O14/c1-2-16(30)26-7-5-3-4-6-17(31)27(8-10-38-24-22(36)20(34)18(32)14(12-28)40-24)9-11-39-25-23(37)21(35)19(33)15(13-29)41-25/h14-15,18-25,28-29,32-37H,2-13H2,1H3,(H,26,30)/t14-,15-,18-,19-,20+,21+,22+,23+,24+,25+/m1/s1
• InChIKey: QHHGRLKHFUTUIU-WTJLOSJRSA-N
• XLogP: -4.47
• TPSA: 248.17 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	598.64
LogP ≤ 5	-4.47
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(propanoylamino)-N,N-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide?

The IUPAC name of 6-(propanoylamino)-N,N-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide (CID 170422234) is 6-(propanoylamino)-N,N-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide.

What is the SMILES notation for 6-(propanoylamino)-N,N-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide?

The canonical SMILES for 6-(propanoylamino)-N,N-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide is CCC(=O)NCCCCCC(=O)N(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of 6-(propanoylamino)-N,N-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide?

The InChIKey is QHHGRLKHFUTUIU-WTJLOSJRSA-N. The full InChI is InChI=1S/C25H46N2O14/c1-2-16(30)26-7-5-3-4-6-17(31)27(8-10-38-24-22(36)20(34)18(32)14(12-28)40-24)9-11-39-25-23(37)21(35)19(33)15(13-29)41-25/h14-15,18-25,28-29,32-37H,2-13H2,1H3,(H,26,30)/t14-,15-,18-,19-,20+,21+,22+,23+,24+,25+/m1/s1.

What are the key properties of 6-(propanoylamino)-N,N-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide?

6-(propanoylamino)-N,N-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide has a molecular weight of 598.64 g/mol, XLogP of -4.47, 17 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(propanoylamino)-N,N-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide is sourced from PubChem (CID 170422234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).