2,6-bis[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[7-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxoheptan-3-yl]hexanamide

C55H97N7O23 — CID 118054765

About 2,6-bis[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[7-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxoheptan-3-yl]hexanamide

2,6-bis[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[7-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxoheptan-3-yl]hexanamide (PubChem CID 118054765) has the molecular formula C55H97N7O23 and a molecular weight of 1224.41 g/mol. Its IUPAC name is 2,6-bis[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[7-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxoheptan-3-yl]hexanamide.

Molecular Properties

• Compound Name: 2,6-bis[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[7-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxoheptan-3-yl]hexanamide
• PubChem CID: 118054765
• Molecular Formula: C55H97N7O23
• Molecular Weight: 1224.41 g/mol
• Exact Mass: 1223.66
• IUPAC Name: 2,6-bis[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[7-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxoheptan-3-yl]hexanamide
• SMILES: CC(=O)N[C@H]1C(O)[C@@H](O)C(CO)O[C@H]1OCCCCCC(=O)NCCCCC(NC(=O)C(CCCCNC(=O)CCCCCO[C@@H]1OC(CO)[C@H](O)C(O)[C@@H]1NC(C)=O)NC(=O)CCCCCO[C@@H]1OC(CO)[C@H](O)C(O)[C@@H]1NC(C)=O)C(C)=O
• InChI: InChI=1S/C55H97N7O23/c1-31(66)35(18-11-13-23-56-40(70)20-8-5-15-25-80-53-43(58-32(2)67)49(76)46(73)37(28-63)83-53)62-52(79)36(61-42(72)22-10-7-17-27-82-55-45(60-34(4)69)51(78)48(75)39(30-65)85-55)19-12-14-24-57-41(71)21-9-6-16-26-81-54-44(59-33(3)68)50(77)47(74)38(29-64)84-54/h35-39,43-51,53-55,63-65,73-78H,5-30H2,1-4H3,(H,56,70)(H,57,71)(H,58,67)(H,59,68)(H,60,69)(H,61,72)(H,62,79)/t35?,36?,37?,38?,39?,43-,44-,45-,46-,47-,48-,49?,50?,51?,53+,54+,55+/m0/s1
• InChIKey: ZFVGHXOGMFSDIH-WWVVKIJOSA-N
• XLogP: -4.32
• TPSA: 458.22 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 23
• Rotatable Bonds: 41
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1224.41
LogP ≤ 5	-4.32
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[7-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxoheptan-3-yl]hexanamide?

The IUPAC name of 2,6-bis[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[7-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxoheptan-3-yl]hexanamide (CID 118054765) is 2,6-bis[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[7-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxoheptan-3-yl]hexanamide.

What is the SMILES notation for 2,6-bis[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[7-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxoheptan-3-yl]hexanamide?

The canonical SMILES for 2,6-bis[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[7-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxoheptan-3-yl]hexanamide is CC(=O)N[C@H]1C(O)[C@@H](O)C(CO)O[C@H]1OCCCCCC(=O)NCCCCC(NC(=O)C(CCCCNC(=O)CCCCCO[C@@H]1OC(CO)[C@H](O)C(O)[C@@H]1NC(C)=O)NC(=O)CCCCCO[C@@H]1OC(CO)[C@H](O)C(O)[C@@H]1NC(C)=O)C(C)=O.

What is the InChIKey of 2,6-bis[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[7-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxoheptan-3-yl]hexanamide?

The InChIKey is ZFVGHXOGMFSDIH-WWVVKIJOSA-N. The full InChI is InChI=1S/C55H97N7O23/c1-31(66)35(18-11-13-23-56-40(70)20-8-5-15-25-80-53-43(58-32(2)67)49(76)46(73)37(28-63)83-53)62-52(79)36(61-42(72)22-10-7-17-27-82-55-45(60-34(4)69)51(78)48(75)39(30-65)85-55)19-12-14-24-57-41(71)21-9-6-16-26-81-54-44(59-33(3)68)50(77)47(74)38(29-64)84-54/h35-39,43-51,53-55,63-65,73-78H,5-30H2,1-4H3,(H,56,70)(H,57,71)(H,58,67)(H,59,68)(H,60,69)(H,61,72)(H,62,79)/t35?,36?,37?,38?,39?,43-,44-,45-,46-,47-,48-,49?,50?,51?,53+,54+,55+/m0/s1.

What are the key properties of 2,6-bis[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[7-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxoheptan-3-yl]hexanamide?

2,6-bis[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[7-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxoheptan-3-yl]hexanamide has a molecular weight of 1224.41 g/mol, XLogP of -4.32, 41 rotatable bonds, 16 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[7-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxoheptan-3-yl]hexanamide is sourced from PubChem (CID 118054765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).