6-[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[2,6-bis[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoylamino]hexanoic acid

C78H125N7O42 — CID 76778818

About 6-[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[2,6-bis[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoylamino]hexanoic acid

6-[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[2,6-bis[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoylamino]hexanoic acid (PubChem CID 76778818) has the molecular formula C78H125N7O42 and a molecular weight of 1832.86 g/mol. Its IUPAC name is 6-[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[2,6-bis[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[2,6-bis[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoylamino]hexanoic acid
• PubChem CID: 76778818
• Molecular Formula: C78H125N7O42
• Molecular Weight: 1832.86 g/mol
• Exact Mass: 1831.79
• IUPAC Name: 6-[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[2,6-bis[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoylamino]hexanoic acid
• SMILES: CC(=O)NC1C(OCCOCCOCCOCC(=O)NCCCCC(NC(=O)C(CCCCNC(=O)COCCOCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)NC(=O)COCCOCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)C(=O)O)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C78H125N7O42/c1-45(86)81-65-71(122-54(10)95)68(119-51(7)92)59(39-116-48(4)89)125-76(65)113-36-33-107-24-21-104-27-30-110-42-62(98)79-19-15-13-17-57(84-64(100)44-112-32-29-106-23-26-109-35-38-115-78-67(83-47(3)88)73(124-56(12)97)70(121-53(9)94)61(127-78)41-118-50(6)91)74(101)85-58(75(102)103)18-14-16-20-80-63(99)43-111-31-28-105-22-25-108-34-37-114-77-66(82-46(2)87)72(123-55(11)96)69(120-52(8)93)60(126-77)40-117-49(5)90/h57-61,65-73,76-78H,13-44H2,1-12H3,(H,79,98)(H,80,99)(H,81,86)(H,82,87)(H,83,88)(H,84,100)(H,85,101)(H,102,103)
• InChIKey: RNUIVLALNYHRTI-UHFFFAOYSA-N
• XLogP: -4.22
• TPSA: 616.15 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 41
• Rotatable Bonds: 65
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1832.86
LogP ≤ 5	-4.22
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[2,6-bis[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoylamino]hexanoic acid?

The IUPAC name of 6-[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[2,6-bis[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoylamino]hexanoic acid (CID 76778818) is 6-[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[2,6-bis[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoylamino]hexanoic acid.

What is the SMILES notation for 6-[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[2,6-bis[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoylamino]hexanoic acid?

The canonical SMILES for 6-[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[2,6-bis[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoylamino]hexanoic acid is CC(=O)NC1C(OCCOCCOCCOCC(=O)NCCCCC(NC(=O)C(CCCCNC(=O)COCCOCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)NC(=O)COCCOCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)C(=O)O)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of 6-[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[2,6-bis[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoylamino]hexanoic acid?

The InChIKey is RNUIVLALNYHRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H125N7O42/c1-45(86)81-65-71(122-54(10)95)68(119-51(7)92)59(39-116-48(4)89)125-76(65)113-36-33-107-24-21-104-27-30-110-42-62(98)79-19-15-13-17-57(84-64(100)44-112-32-29-106-23-26-109-35-38-115-78-67(83-47(3)88)73(124-56(12)97)70(121-53(9)94)61(127-78)41-118-50(6)91)74(101)85-58(75(102)103)18-14-16-20-80-63(99)43-111-31-28-105-22-25-108-34-37-114-77-66(82-46(2)87)72(123-55(11)96)69(120-52(8)93)60(126-77)40-117-49(5)90/h57-61,65-73,76-78H,13-44H2,1-12H3,(H,79,98)(H,80,99)(H,81,86)(H,82,87)(H,83,88)(H,84,100)(H,85,101)(H,102,103).

What are the key properties of 6-[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[2,6-bis[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoylamino]hexanoic acid?

6-[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[2,6-bis[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoylamino]hexanoic acid has a molecular weight of 1832.86 g/mol, XLogP of -4.22, 65 rotatable bonds, 8 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[2,6-bis[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoylamino]hexanoic acid is sourced from PubChem (CID 76778818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).