2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-1-[[6-(2-methylpropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide

C61H109N9O24 — CID 137410424

About 2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-1-[[6-(2-methylpropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide

2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-1-[[6-(2-methylpropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide (PubChem CID 137410424) has the molecular formula C61H109N9O24 and a molecular weight of 1352.58 g/mol. Its IUPAC name is 2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-1-[[6-(2-methylpropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide.

Molecular Properties

• Compound Name: 2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-1-[[6-(2-methylpropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide
• PubChem CID: 137410424
• Molecular Formula: C61H109N9O24
• Molecular Weight: 1352.58 g/mol
• Exact Mass: 1351.76
• IUPAC Name: 2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-1-[[6-(2-methylpropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide
• SMILES: CC(=O)NC1C(OCCCCC(=O)NCCCCC(NC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)NC(CCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)NCCCCCC(=O)NCC(C)C)OC(CO)C(O)C1O
• InChI: InChI=1S/C61H109N9O24/c1-35(2)31-65-46(79)21-7-6-13-27-64-57(87)39(19-8-14-25-62-44(77)22-10-16-28-89-59-48(66-36(3)74)54(84)51(81)41(32-71)92-59)70-58(88)40(69-47(80)24-12-18-30-91-61-50(68-38(5)76)56(86)53(83)43(34-73)94-61)20-9-15-26-63-45(78)23-11-17-29-90-60-49(67-37(4)75)55(85)52(82)42(33-72)93-60/h35,39-43,48-56,59-61,71-73,81-86H,6-34H2,1-5H3,(H,62,77)(H,63,78)(H,64,87)(H,65,79)(H,66,74)(H,67,75)(H,68,76)(H,69,80)(H,70,88)
• InChIKey: XLAJOQSHNZBDBM-UHFFFAOYSA-N
• XLogP: -4.63
• TPSA: 499.35 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 24
• Rotatable Bonds: 46
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1352.58
LogP ≤ 5	-4.63
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	24

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[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-1-[[6-(2-methylpropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide?

The IUPAC name of 2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-1-[[6-(2-methylpropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide (CID 137410424) is 2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-1-[[6-(2-methylpropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide.

What is the SMILES notation for 2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-1-[[6-(2-methylpropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide?

The canonical SMILES for 2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-1-[[6-(2-methylpropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide is CC(=O)NC1C(OCCCCC(=O)NCCCCC(NC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)NC(CCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)NCCCCCC(=O)NCC(C)C)OC(CO)C(O)C1O.

What is the InChIKey of 2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-1-[[6-(2-methylpropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide?

The InChIKey is XLAJOQSHNZBDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H109N9O24/c1-35(2)31-65-46(79)21-7-6-13-27-64-57(87)39(19-8-14-25-62-44(77)22-10-16-28-89-59-48(66-36(3)74)54(84)51(81)41(32-71)92-59)70-58(88)40(69-47(80)24-12-18-30-91-61-50(68-38(5)76)56(86)53(83)43(34-73)94-61)20-9-15-26-63-45(78)23-11-17-29-90-60-49(67-37(4)75)55(85)52(82)42(33-72)93-60/h35,39-43,48-56,59-61,71-73,81-86H,6-34H2,1-5H3,(H,62,77)(H,63,78)(H,64,87)(H,65,79)(H,66,74)(H,67,75)(H,68,76)(H,69,80)(H,70,88).

What are the key properties of 2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-1-[[6-(2-methylpropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide?

2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-1-[[6-(2-methylpropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide has a molecular weight of 1352.58 g/mol, XLogP of -4.63, 46 rotatable bonds, 18 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-1-[[6-(2-methylpropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide is sourced from PubChem (CID 137410424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).