2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[6-[6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyhexanoylamino]-1-(tert-butylamino)-1-oxohexan-2-yl]-6-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanamide

C57H102N8O23 — CID 170532257

About 2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[6-[6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyhexanoylamino]-1-(tert-butylamino)-1-oxohexan-2-yl]-6-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanamide

2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[6-[6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyhexanoylamino]-1-(tert-butylamino)-1-oxohexan-2-yl]-6-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanamide (PubChem CID 170532257) has the molecular formula C57H102N8O23 and a molecular weight of 1267.48 g/mol. Its IUPAC name is 2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[6-[6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyhexanoylamino]-1-(tert-butylamino)-1-oxohexan-2-yl]-6-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanamide.

Molecular Properties

• Compound Name: 2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[6-[6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyhexanoylamino]-1-(tert-butylamino)-1-oxohexan-2-yl]-6-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanamide
• PubChem CID: 170532257
• Molecular Formula: C57H102N8O23
• Molecular Weight: 1267.48 g/mol
• Exact Mass: 1266.71
• IUPAC Name: 2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[6-[6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyhexanoylamino]-1-(tert-butylamino)-1-oxohexan-2-yl]-6-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanamide
• SMILES: CC(=O)N[C@@H]1[C@@H](OCCCCCC(=O)NCCCCC(NC(=O)C(CCCCNC(=O)CCCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)NC(=O)CCCCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)C(=O)NC(C)(C)C)[C@@H](O)[C@@H](CO)O[C@H]1O
• InChI: InChI=1S/C57H102N8O23/c1-32(69)60-43-49(78)46(75)37(29-66)87-55(43)84-27-17-8-10-23-42(74)63-35(19-11-14-24-59-41(73)22-13-18-28-85-56-44(61-33(2)70)50(79)47(76)38(30-67)88-56)52(80)64-36(53(81)65-57(4,5)6)20-12-15-25-58-40(72)21-9-7-16-26-83-51-45(62-34(3)71)54(82)86-39(31-68)48(51)77/h35-39,43-51,54-56,66-68,75-79,82H,7-31H2,1-6H3,(H,58,72)(H,59,73)(H,60,69)(H,61,70)(H,62,71)(H,63,74)(H,64,80)(H,65,81)/t35?,36?,37-,38-,39-,43-,44-,45-,46+,47+,48+,49-,50-,51-,54-,55-,56-/m1/s1
• InChIKey: UKVSAMUWQREOSF-OVKYAVNKSA-N
• XLogP: -4.38
• TPSA: 470.25 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 23
• Rotatable Bonds: 40
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1267.48
LogP ≤ 5	-4.38
H-Bond Donors ≤ 5	17
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-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[6-[6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyhexanoylamino]-1-(tert-butylamino)-1-oxohexan-2-yl]-6-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanamide?

The IUPAC name of 2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[6-[6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyhexanoylamino]-1-(tert-butylamino)-1-oxohexan-2-yl]-6-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanamide (CID 170532257) is 2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[6-[6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyhexanoylamino]-1-(tert-butylamino)-1-oxohexan-2-yl]-6-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanamide.

What is the SMILES notation for 2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[6-[6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyhexanoylamino]-1-(tert-butylamino)-1-oxohexan-2-yl]-6-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanamide?

The canonical SMILES for 2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[6-[6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyhexanoylamino]-1-(tert-butylamino)-1-oxohexan-2-yl]-6-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanamide is CC(=O)N[C@@H]1[C@@H](OCCCCCC(=O)NCCCCC(NC(=O)C(CCCCNC(=O)CCCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)NC(=O)CCCCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)C(=O)NC(C)(C)C)[C@@H](O)[C@@H](CO)O[C@H]1O.

What is the InChIKey of 2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[6-[6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyhexanoylamino]-1-(tert-butylamino)-1-oxohexan-2-yl]-6-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanamide?

The InChIKey is UKVSAMUWQREOSF-OVKYAVNKSA-N. The full InChI is InChI=1S/C57H102N8O23/c1-32(69)60-43-49(78)46(75)37(29-66)87-55(43)84-27-17-8-10-23-42(74)63-35(19-11-14-24-59-41(73)22-13-18-28-85-56-44(61-33(2)70)50(79)47(76)38(30-67)88-56)52(80)64-36(53(81)65-57(4,5)6)20-12-15-25-58-40(72)21-9-7-16-26-83-51-45(62-34(3)71)54(82)86-39(31-68)48(51)77/h35-39,43-51,54-56,66-68,75-79,82H,7-31H2,1-6H3,(H,58,72)(H,59,73)(H,60,69)(H,61,70)(H,62,71)(H,63,74)(H,64,80)(H,65,81)/t35?,36?,37-,38-,39-,43-,44-,45-,46+,47+,48+,49-,50-,51-,54-,55-,56-/m1/s1.

What are the key properties of 2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[6-[6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyhexanoylamino]-1-(tert-butylamino)-1-oxohexan-2-yl]-6-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanamide?

2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[6-[6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyhexanoylamino]-1-(tert-butylamino)-1-oxohexan-2-yl]-6-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanamide has a molecular weight of 1267.48 g/mol, XLogP of -4.38, 40 rotatable bonds, 17 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[6-[6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyhexanoylamino]-1-(tert-butylamino)-1-oxohexan-2-yl]-6-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanamide is sourced from PubChem (CID 170532257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).