N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-3-[3,4-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-methylbutoxy]propanamide

C56H102N6O30 — CID 88894910

About N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-3-[3,4-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-methylbutoxy]propanamide

N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-3-[3,4-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-methylbutoxy]propanamide (PubChem CID 88894910) has the molecular formula C56H102N6O30 and a molecular weight of 1339.44 g/mol. Its IUPAC name is N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-3-[3,4-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-methylbutoxy]propanamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-3-[3,4-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-methylbutoxy]propanamide
• PubChem CID: 88894910
• Molecular Formula: C56H102N6O30
• Molecular Weight: 1339.44 g/mol
• Exact Mass: 1338.66
• IUPAC Name: N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-3-[3,4-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-methylbutoxy]propanamide
• SMILES: CC(=O)NC1C(OCCOCCOCCNC(=O)CCOCC(C)C(COCCC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)OCCC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)OC(CO)C(O)C1O
• InChI: InChI=1S/C56H102N6O30/c1-34(32-84-11-5-42(69)57-8-14-78-17-20-81-23-26-87-54-45(60-35(2)66)51(75)48(72)38(29-63)90-54)41(86-13-7-44(71)59-10-16-80-19-22-83-25-28-89-56-47(62-37(4)68)53(77)50(74)40(31-65)92-56)33-85-12-6-43(70)58-9-15-79-18-21-82-24-27-88-55-46(61-36(3)67)52(76)49(73)39(30-64)91-55/h34,38-41,45-56,63-65,72-77H,5-33H2,1-4H3,(H,57,69)(H,58,70)(H,59,71)(H,60,66)(H,61,67)(H,62,68)
• InChIKey: DCHMXJOHWXSIOJ-UHFFFAOYSA-N
• XLogP: -8.46
• TPSA: 495.12 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 30
• Rotatable Bonds: 51
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1339.44
LogP ≤ 5	-8.46
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-3-[3,4-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-methylbutoxy]propanamide?

The IUPAC name of N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-3-[3,4-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-methylbutoxy]propanamide (CID 88894910) is N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-3-[3,4-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-methylbutoxy]propanamide.

What is the SMILES notation for N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-3-[3,4-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-methylbutoxy]propanamide?

The canonical SMILES for N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-3-[3,4-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-methylbutoxy]propanamide is CC(=O)NC1C(OCCOCCOCCNC(=O)CCOCC(C)C(COCCC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)OCCC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)OC(CO)C(O)C1O.

What is the InChIKey of N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-3-[3,4-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-methylbutoxy]propanamide?

The InChIKey is DCHMXJOHWXSIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H102N6O30/c1-34(32-84-11-5-42(69)57-8-14-78-17-20-81-23-26-87-54-45(60-35(2)66)51(75)48(72)38(29-63)90-54)41(86-13-7-44(71)59-10-16-80-19-22-83-25-28-89-56-47(62-37(4)68)53(77)50(74)40(31-65)92-56)33-85-12-6-43(70)58-9-15-79-18-21-82-24-27-88-55-46(61-36(3)67)52(76)49(73)39(30-64)91-55/h34,38-41,45-56,63-65,72-77H,5-33H2,1-4H3,(H,57,69)(H,58,70)(H,59,71)(H,60,66)(H,61,67)(H,62,68).

What are the key properties of N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-3-[3,4-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-methylbutoxy]propanamide?

N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-3-[3,4-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-methylbutoxy]propanamide has a molecular weight of 1339.44 g/mol, XLogP of -8.46, 51 rotatable bonds, 15 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-3-[3,4-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-methylbutoxy]propanamide is sourced from PubChem (CID 88894910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).