acetic acid;4-amino-N-[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]butanamide

C61H112N8O33 — CID 66510769

About acetic acid;4-amino-N-[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]butanamide

acetic acid;4-amino-N-[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]butanamide (PubChem CID 66510769) has the molecular formula C61H112N8O33 and a molecular weight of 1485.59 g/mol. Its IUPAC name is acetic acid;4-amino-N-[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]butanamide.

Molecular Properties

• Compound Name: acetic acid;4-amino-N-[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]butanamide
• PubChem CID: 66510769
• Molecular Formula: C61H112N8O33
• Molecular Weight: 1485.59 g/mol
• Exact Mass: 1484.73
• IUPAC Name: acetic acid;4-amino-N-[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]butanamide
• SMILES: CC(=O)NC1C(OCCOCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)(COCCC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)NC(=O)CCCN)OC(CO)C(O)C1O.CC(=O)O
• InChI: InChI=1S/C59H108N8O31.C2H4O2/c1-37(71)64-47-53(81)50(78)40(31-68)96-56(47)93-28-25-87-22-19-84-16-10-61-43(74)6-13-90-34-59(67-46(77)5-4-9-60,35-91-14-7-44(75)62-11-17-85-20-23-88-26-29-94-57-48(65-38(2)72)54(82)51(79)41(32-69)97-57)36-92-15-8-45(76)63-12-18-86-21-24-89-27-30-95-58-49(66-39(3)73)55(83)52(80)42(33-70)98-58;1-2(3)4/h40-42,47-58,68-70,78-83H,4-36,60H2,1-3H3,(H,61,74)(H,62,75)(H,63,76)(H,64,71)(H,65,72)(H,66,73)(H,67,77);1H3,(H,3,4)
• InChIKey: HGFLIYISIOMGAD-UHFFFAOYSA-N
• XLogP: -9.78
• TPSA: 587.54 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 33
• Rotatable Bonds: 55
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1485.59
LogP ≤ 5	-9.78
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-amino-N-[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]butanamide?

The IUPAC name of acetic acid;4-amino-N-[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]butanamide (CID 66510769) is acetic acid;4-amino-N-[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]butanamide.

What is the SMILES notation for acetic acid;4-amino-N-[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]butanamide?

The canonical SMILES for acetic acid;4-amino-N-[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]butanamide is CC(=O)NC1C(OCCOCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)(COCCC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)NC(=O)CCCN)OC(CO)C(O)C1O.CC(=O)O.

What is the InChIKey of acetic acid;4-amino-N-[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]butanamide?

The InChIKey is HGFLIYISIOMGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H108N8O31.C2H4O2/c1-37(71)64-47-53(81)50(78)40(31-68)96-56(47)93-28-25-87-22-19-84-16-10-61-43(74)6-13-90-34-59(67-46(77)5-4-9-60,35-91-14-7-44(75)62-11-17-85-20-23-88-26-29-94-57-48(65-38(2)72)54(82)51(79)41(32-69)97-57)36-92-15-8-45(76)63-12-18-86-21-24-89-27-30-95-58-49(66-39(3)73)55(83)52(80)42(33-70)98-58;1-2(3)4/h40-42,47-58,68-70,78-83H,4-36,60H2,1-3H3,(H,61,74)(H,62,75)(H,63,76)(H,64,71)(H,65,72)(H,66,73)(H,67,77);1H3,(H,3,4).

What are the key properties of acetic acid;4-amino-N-[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]butanamide?

acetic acid;4-amino-N-[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]butanamide has a molecular weight of 1485.59 g/mol, XLogP of -9.78, 55 rotatable bonds, 18 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;4-amino-N-[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]butanamide is sourced from PubChem (CID 66510769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).