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

C61H109N9O25 — CID 165380217

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

2,6-bis[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-1-[[6-(3-methoxypropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide (PubChem CID 165380217) has the molecular formula C61H109N9O25 and a molecular weight of 1368.58 g/mol. Its IUPAC name is 2,6-bis[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-1-[[6-(3-methoxypropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide.

Molecular Properties

• Compound Name: 2,6-bis[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-1-[[6-(3-methoxypropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide
• PubChem CID: 165380217
• Molecular Formula: C61H109N9O25
• Molecular Weight: 1368.58 g/mol
• Exact Mass: 1367.75
• IUPAC Name: 2,6-bis[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-1-[[6-(3-methoxypropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide
• SMILES: COCCCNC(=O)CCCCCNC(=O)C(CCCCNC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O)NC(=O)C(CCCCNC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O)NC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O
• InChI: InChI=1S/C61H109N9O25/c1-36(74)66-48-54(84)51(81)41(33-71)93-59(48)90-30-15-9-22-45(78)62-25-13-7-19-39(57(87)65-27-12-5-6-21-44(77)64-28-18-29-89-4)70-58(88)40(69-47(80)24-11-17-32-92-61-50(68-38(3)76)56(86)53(83)43(35-73)95-61)20-8-14-26-63-46(79)23-10-16-31-91-60-49(67-37(2)75)55(85)52(82)42(34-72)94-60/h39-43,48-56,59-61,71-73,81-86H,5-35H2,1-4H3,(H,62,78)(H,63,79)(H,64,77)(H,65,87)(H,66,74)(H,67,75)(H,68,76)(H,69,80)(H,70,88)/t39?,40?,41?,42?,43?,48?,49?,50?,51-,52-,53-,54+,55+,56+,59+,60+,61+/m0/s1
• InChIKey: INZYFMPCVLTDEB-VSTZRKFRSA-N
• XLogP: -5.25
• TPSA: 508.58 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 25
• Rotatable Bonds: 48
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1368.58
LogP ≤ 5	-5.25
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	25

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

The IUPAC name of 2,6-bis[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-1-[[6-(3-methoxypropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide (CID 165380217) is 2,6-bis[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-1-[[6-(3-methoxypropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide.

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

The canonical SMILES for 2,6-bis[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-1-[[6-(3-methoxypropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide is COCCCNC(=O)CCCCCNC(=O)C(CCCCNC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O)NC(=O)C(CCCCNC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O)NC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O.

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

The InChIKey is INZYFMPCVLTDEB-VSTZRKFRSA-N. The full InChI is InChI=1S/C61H109N9O25/c1-36(74)66-48-54(84)51(81)41(33-71)93-59(48)90-30-15-9-22-45(78)62-25-13-7-19-39(57(87)65-27-12-5-6-21-44(77)64-28-18-29-89-4)70-58(88)40(69-47(80)24-11-17-32-92-61-50(68-38(3)76)56(86)53(83)43(35-73)95-61)20-8-14-26-63-46(79)23-10-16-31-91-60-49(67-37(2)75)55(85)52(82)42(34-72)94-60/h39-43,48-56,59-61,71-73,81-86H,5-35H2,1-4H3,(H,62,78)(H,63,79)(H,64,77)(H,65,87)(H,66,74)(H,67,75)(H,68,76)(H,69,80)(H,70,88)/t39?,40?,41?,42?,43?,48?,49?,50?,51-,52-,53-,54+,55+,56+,59+,60+,61+/m0/s1.

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

2,6-bis[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-1-[[6-(3-methoxypropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide has a molecular weight of 1368.58 g/mol, XLogP of -5.25, 48 rotatable bonds, 18 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-1-[[6-(3-methoxypropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide is sourced from PubChem (CID 165380217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).