N,N'-bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[2-(3-methylpentan-3-ylamino)acetyl]amino]heptanediamide

C66H122N8O31 — CID 155445367

About N,N'-bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[2-(3-methylpentan-3-ylamino)acetyl]amino]heptanediamide

N,N'-bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[2-(3-methylpentan-3-ylamino)acetyl]amino]heptanediamide (PubChem CID 155445367) has the molecular formula C66H122N8O31 and a molecular weight of 1523.73 g/mol. Its IUPAC name is N,N'-bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[2-(3-methylpentan-3-ylamino)acetyl]amino]heptanediamide.

Molecular Properties

• Compound Name: N,N'-bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[2-(3-methylpentan-3-ylamino)acetyl]amino]heptanediamide
• PubChem CID: 155445367
• Molecular Formula: C66H122N8O31
• Molecular Weight: 1523.73 g/mol
• Exact Mass: 1522.82
• IUPAC Name: N,N'-bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[2-(3-methylpentan-3-ylamino)acetyl]amino]heptanediamide
• SMILES: CCC(C)(CC)NCC(=O)NC(CCC(=O)NCCOCCOCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O)(CCC(=O)NCCOCCOCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O)CCC(=O)NCCOCCOCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O
• InChI: InChI=1S/C66H122N8O31/c1-7-65(6,8-2)70-39-52(84)74-66(12-9-49(81)67-15-18-91-21-24-94-27-30-97-33-36-100-62-53(71-43(3)78)59(88)56(85)46(40-75)103-62,13-10-50(82)68-16-19-92-22-25-95-28-31-98-34-37-101-63-54(72-44(4)79)60(89)57(86)47(41-76)104-63)14-11-51(83)69-17-20-93-23-26-96-29-32-99-35-38-102-64-55(73-45(5)80)61(90)58(87)48(42-77)105-64/h46-48,53-64,70,75-77,85-90H,7-42H2,1-6H3,(H,67,81)(H,68,82)(H,69,83)(H,71,78)(H,72,79)(H,73,80)(H,74,84)
• InChIKey: KWWOOKNJERVNFD-UHFFFAOYSA-N
• XLogP: -7.27
• TPSA: 536.25 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 32
• Rotatable Bonds: 60
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1523.73
LogP ≤ 5	-7.27
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[2-(3-methylpentan-3-ylamino)acetyl]amino]heptanediamide?

The IUPAC name of N,N'-bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[2-(3-methylpentan-3-ylamino)acetyl]amino]heptanediamide (CID 155445367) is N,N'-bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[2-(3-methylpentan-3-ylamino)acetyl]amino]heptanediamide.

What is the SMILES notation for N,N'-bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[2-(3-methylpentan-3-ylamino)acetyl]amino]heptanediamide?

The canonical SMILES for N,N'-bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[2-(3-methylpentan-3-ylamino)acetyl]amino]heptanediamide is CCC(C)(CC)NCC(=O)NC(CCC(=O)NCCOCCOCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O)(CCC(=O)NCCOCCOCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O)CCC(=O)NCCOCCOCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O.

What is the InChIKey of N,N'-bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[2-(3-methylpentan-3-ylamino)acetyl]amino]heptanediamide?

The InChIKey is KWWOOKNJERVNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H122N8O31/c1-7-65(6,8-2)70-39-52(84)74-66(12-9-49(81)67-15-18-91-21-24-94-27-30-97-33-36-100-62-53(71-43(3)78)59(88)56(85)46(40-75)103-62,13-10-50(82)68-16-19-92-22-25-95-28-31-98-34-37-101-63-54(72-44(4)79)60(89)57(86)47(41-76)104-63)14-11-51(83)69-17-20-93-23-26-96-29-32-99-35-38-102-64-55(73-45(5)80)61(90)58(87)48(42-77)105-64/h46-48,53-64,70,75-77,85-90H,7-42H2,1-6H3,(H,67,81)(H,68,82)(H,69,83)(H,71,78)(H,72,79)(H,73,80)(H,74,84).

What are the key properties of N,N'-bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[2-(3-methylpentan-3-ylamino)acetyl]amino]heptanediamide?

N,N'-bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[2-(3-methylpentan-3-ylamino)acetyl]amino]heptanediamide has a molecular weight of 1523.73 g/mol, XLogP of -7.27, 60 rotatable bonds, 17 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[2-(3-methylpentan-3-ylamino)acetyl]amino]heptanediamide is sourced from PubChem (CID 155445367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).