5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[2-[3-[3-[3-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethylamino]-3-oxopropoxy]-2-[[3-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethylamino]-3-oxopropoxy]methyl]-2-(propan-2-ylamino)propoxy]propanoylamino]ethyl]pentanamide

C61H110N10O27 — CID 176594646

About 5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[2-[3-[3-[3-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethylamino]-3-oxopropoxy]-2-[[3-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethylamino]-3-oxopropoxy]methyl]-2-(propan-2-ylamino)propoxy]propanoylamino]ethyl]pentanamide

5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[2-[3-[3-[3-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethylamino]-3-oxopropoxy]-2-[[3-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethylamino]-3-oxopropoxy]methyl]-2-(propan-2-ylamino)propoxy]propanoylamino]ethyl]pentanamide (PubChem CID 176594646) has the molecular formula C61H110N10O27 and a molecular weight of 1415.59 g/mol. Its IUPAC name is 5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[2-[3-[3-[3-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethylamino]-3-oxopropoxy]-2-[[3-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethylamino]-3-oxopropoxy]methyl]-2-(propan-2-ylamino)propoxy]propanoylamino]ethyl]pentanamide.

Molecular Properties

• Compound Name: 5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[2-[3-[3-[3-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethylamino]-3-oxopropoxy]-2-[[3-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethylamino]-3-oxopropoxy]methyl]-2-(propan-2-ylamino)propoxy]propanoylamino]ethyl]pentanamide
• PubChem CID: 176594646
• Molecular Formula: C61H110N10O27
• Molecular Weight: 1415.59 g/mol
• Exact Mass: 1414.75
• IUPAC Name: 5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[2-[3-[3-[3-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethylamino]-3-oxopropoxy]-2-[[3-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethylamino]-3-oxopropoxy]methyl]-2-(propan-2-ylamino)propoxy]propanoylamino]ethyl]pentanamide
• SMILES: CC(=O)NC1[C@H](OCCCCC(=O)NCCNC(=O)CCOCC(COCCC(=O)NCCNC(=O)CCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)(COCCC(=O)NCCNC(=O)CCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)NC(C)C)OC(CO)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C61H110N10O27/c1-36(2)71-61(33-90-27-15-46(81)65-21-18-62-43(78)12-6-9-24-93-58-49(68-37(3)75)55(87)52(84)40(30-72)96-58,34-91-28-16-47(82)66-22-19-63-44(79)13-7-10-25-94-59-50(69-38(4)76)56(88)53(85)41(31-73)97-59)35-92-29-17-48(83)67-23-20-64-45(80)14-8-11-26-95-60-51(70-39(5)77)57(89)54(86)42(32-74)98-60/h36,40-42,49-60,71-74,84-89H,6-35H2,1-5H3,(H,62,78)(H,63,79)(H,64,80)(H,65,81)(H,66,82)(H,67,83)(H,68,75)(H,69,76)(H,70,77)/t40?,41?,42?,49?,50?,51?,52-,53-,54-,55+,56+,57+,58+,59+,60+,61?/m0/s1
• InChIKey: GYYIIZIQLZURAC-GNSKXUFJSA-N
• XLogP: -7.97
• TPSA: 539.07 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 28
• Rotatable Bonds: 50
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1415.59
LogP ≤ 5	-7.97
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[2-[3-[3-[3-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethylamino]-3-oxopropoxy]-2-[[3-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethylamino]-3-oxopropoxy]methyl]-2-(propan-2-ylamino)propoxy]propanoylamino]ethyl]pentanamide?

The IUPAC name of 5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[2-[3-[3-[3-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethylamino]-3-oxopropoxy]-2-[[3-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethylamino]-3-oxopropoxy]methyl]-2-(propan-2-ylamino)propoxy]propanoylamino]ethyl]pentanamide (CID 176594646) is 5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[2-[3-[3-[3-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethylamino]-3-oxopropoxy]-2-[[3-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethylamino]-3-oxopropoxy]methyl]-2-(propan-2-ylamino)propoxy]propanoylamino]ethyl]pentanamide.

What is the SMILES notation for 5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[2-[3-[3-[3-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethylamino]-3-oxopropoxy]-2-[[3-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethylamino]-3-oxopropoxy]methyl]-2-(propan-2-ylamino)propoxy]propanoylamino]ethyl]pentanamide?

The canonical SMILES for 5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[2-[3-[3-[3-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethylamino]-3-oxopropoxy]-2-[[3-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethylamino]-3-oxopropoxy]methyl]-2-(propan-2-ylamino)propoxy]propanoylamino]ethyl]pentanamide is CC(=O)NC1[C@H](OCCCCC(=O)NCCNC(=O)CCOCC(COCCC(=O)NCCNC(=O)CCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)(COCCC(=O)NCCNC(=O)CCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)NC(C)C)OC(CO)[C@H](O)[C@@H]1O.

What is the InChIKey of 5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[2-[3-[3-[3-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethylamino]-3-oxopropoxy]-2-[[3-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethylamino]-3-oxopropoxy]methyl]-2-(propan-2-ylamino)propoxy]propanoylamino]ethyl]pentanamide?

The InChIKey is GYYIIZIQLZURAC-GNSKXUFJSA-N. The full InChI is InChI=1S/C61H110N10O27/c1-36(2)71-61(33-90-27-15-46(81)65-21-18-62-43(78)12-6-9-24-93-58-49(68-37(3)75)55(87)52(84)40(30-72)96-58,34-91-28-16-47(82)66-22-19-63-44(79)13-7-10-25-94-59-50(69-38(4)76)56(88)53(85)41(31-73)97-59)35-92-29-17-48(83)67-23-20-64-45(80)14-8-11-26-95-60-51(70-39(5)77)57(89)54(86)42(32-74)98-60/h36,40-42,49-60,71-74,84-89H,6-35H2,1-5H3,(H,62,78)(H,63,79)(H,64,80)(H,65,81)(H,66,82)(H,67,83)(H,68,75)(H,69,76)(H,70,77)/t40?,41?,42?,49?,50?,51?,52-,53-,54-,55+,56+,57+,58+,59+,60+,61?/m0/s1.

What are the key properties of 5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[2-[3-[3-[3-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethylamino]-3-oxopropoxy]-2-[[3-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethylamino]-3-oxopropoxy]methyl]-2-(propan-2-ylamino)propoxy]propanoylamino]ethyl]pentanamide?

5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[2-[3-[3-[3-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethylamino]-3-oxopropoxy]-2-[[3-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethylamino]-3-oxopropoxy]methyl]-2-(propan-2-ylamino)propoxy]propanoylamino]ethyl]pentanamide has a molecular weight of 1415.59 g/mol, XLogP of -7.97, 50 rotatable bonds, 19 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[2-[3-[3-[3-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethylamino]-3-oxopropoxy]-2-[[3-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethylamino]-3-oxopropoxy]methyl]-2-(propan-2-ylamino)propoxy]propanoylamino]ethyl]pentanamide is sourced from PubChem (CID 176594646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).