N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-N'-[2-[2-[2-[2-acetamido-3,3-dihydroxy-1-(1-hydroxypropan-2-yloxy)propoxy]ethoxy]ethoxy]ethyl]-4-(ethylamino)heptanediamide

C54H101N7O27 — CID 155456051

About N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-N'-[2-[2-[2-[2-acetamido-3,3-dihydroxy-1-(1-hydroxypropan-2-yloxy)propoxy]ethoxy]ethoxy]ethyl]-4-(ethylamino)heptanediamide

N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-N'-[2-[2-[2-[2-acetamido-3,3-dihydroxy-1-(1-hydroxypropan-2-yloxy)propoxy]ethoxy]ethoxy]ethyl]-4-(ethylamino)heptanediamide (PubChem CID 155456051) has the molecular formula C54H101N7O27 and a molecular weight of 1280.42 g/mol. Its IUPAC name is N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-N'-[2-[2-[2-[2-acetamido-3,3-dihydroxy-1-(1-hydroxypropan-2-yloxy)propoxy]ethoxy]ethoxy]ethyl]-4-(ethylamino)heptanediamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-N'-[2-[2-[2-[2-acetamido-3,3-dihydroxy-1-(1-hydroxypropan-2-yloxy)propoxy]ethoxy]ethoxy]ethyl]-4-(ethylamino)heptanediamide
• PubChem CID: 155456051
• Molecular Formula: C54H101N7O27
• Molecular Weight: 1280.42 g/mol
• Exact Mass: 1279.67
• IUPAC Name: N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-N'-[2-[2-[2-[2-acetamido-3,3-dihydroxy-1-(1-hydroxypropan-2-yloxy)propoxy]ethoxy]ethoxy]ethyl]-4-(ethylamino)heptanediamide
• SMILES: CCNC(CCC(=O)NCCOCCOCCOC(OC(C)CO)C(NC(C)=O)C(O)O)(CCC(=O)NCCOCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O)CCC(=O)NCCOCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O
• InChI: InChI=1S/C54H101N7O27/c1-6-58-54(12-9-42(70)57-15-18-79-21-24-82-27-30-85-53(86-34(2)31-62)45(50(75)76)61-37(5)67,10-7-40(68)55-13-16-77-19-22-80-25-28-83-51-43(59-35(3)65)48(73)46(71)38(32-63)87-51)11-8-41(69)56-14-17-78-20-23-81-26-29-84-52-44(60-36(4)66)49(74)47(72)39(33-64)88-52/h34,38-39,43-53,58,62-64,71-76H,6-33H2,1-5H3,(H,55,68)(H,56,69)(H,57,70)(H,59,65)(H,60,66)(H,61,67)
• InChIKey: DETCGQAIWGOTPX-UHFFFAOYSA-N
• XLogP: -7.40
• TPSA: 479.46 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 28
• Rotatable Bonds: 51
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1280.42
LogP ≤ 5	-7.40
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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]-4-[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-N'-[2-[2-[2-[2-acetamido-3,3-dihydroxy-1-(1-hydroxypropan-2-yloxy)propoxy]ethoxy]ethoxy]ethyl]-4-(ethylamino)heptanediamide?

The IUPAC name of N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-N'-[2-[2-[2-[2-acetamido-3,3-dihydroxy-1-(1-hydroxypropan-2-yloxy)propoxy]ethoxy]ethoxy]ethyl]-4-(ethylamino)heptanediamide (CID 155456051) is N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-N'-[2-[2-[2-[2-acetamido-3,3-dihydroxy-1-(1-hydroxypropan-2-yloxy)propoxy]ethoxy]ethoxy]ethyl]-4-(ethylamino)heptanediamide.

What is the SMILES notation for N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-N'-[2-[2-[2-[2-acetamido-3,3-dihydroxy-1-(1-hydroxypropan-2-yloxy)propoxy]ethoxy]ethoxy]ethyl]-4-(ethylamino)heptanediamide?

The canonical SMILES for N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-N'-[2-[2-[2-[2-acetamido-3,3-dihydroxy-1-(1-hydroxypropan-2-yloxy)propoxy]ethoxy]ethoxy]ethyl]-4-(ethylamino)heptanediamide is CCNC(CCC(=O)NCCOCCOCCOC(OC(C)CO)C(NC(C)=O)C(O)O)(CCC(=O)NCCOCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O)CCC(=O)NCCOCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O.

What is the InChIKey of N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-N'-[2-[2-[2-[2-acetamido-3,3-dihydroxy-1-(1-hydroxypropan-2-yloxy)propoxy]ethoxy]ethoxy]ethyl]-4-(ethylamino)heptanediamide?

The InChIKey is DETCGQAIWGOTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H101N7O27/c1-6-58-54(12-9-42(70)57-15-18-79-21-24-82-27-30-85-53(86-34(2)31-62)45(50(75)76)61-37(5)67,10-7-40(68)55-13-16-77-19-22-80-25-28-83-51-43(59-35(3)65)48(73)46(71)38(32-63)87-51)11-8-41(69)56-14-17-78-20-23-81-26-29-84-52-44(60-36(4)66)49(74)47(72)39(33-64)88-52/h34,38-39,43-53,58,62-64,71-76H,6-33H2,1-5H3,(H,55,68)(H,56,69)(H,57,70)(H,59,65)(H,60,66)(H,61,67).

What are the key properties of N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-N'-[2-[2-[2-[2-acetamido-3,3-dihydroxy-1-(1-hydroxypropan-2-yloxy)propoxy]ethoxy]ethoxy]ethyl]-4-(ethylamino)heptanediamide?

N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-N'-[2-[2-[2-[2-acetamido-3,3-dihydroxy-1-(1-hydroxypropan-2-yloxy)propoxy]ethoxy]ethoxy]ethyl]-4-(ethylamino)heptanediamide has a molecular weight of 1280.42 g/mol, XLogP of -7.40, 51 rotatable bonds, 16 hydrogen bond donors, and 28 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]-4-[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-N'-[2-[2-[2-[2-acetamido-3,3-dihydroxy-1-(1-hydroxypropan-2-yloxy)propoxy]ethoxy]ethoxy]ethyl]-4-(ethylamino)heptanediamide is sourced from PubChem (CID 155456051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).