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-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[[5-oxo-5-[(4-pentan-3-ylcyclohexyl)oxymethylamino]pentanoyl]amino]heptanediamide

C68H123N7O29 — CID 147247271

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-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[[5-oxo-5-[(4-pentan-3-ylcyclohexyl)oxymethylamino]pentanoyl]amino]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-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[[5-oxo-5-[(4-pentan-3-ylcyclohexyl)oxymethylamino]pentanoyl]amino]heptanediamide (PubChem CID 147247271) has the molecular formula C68H123N7O29 and a molecular weight of 1502.75 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-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[[5-oxo-5-[(4-pentan-3-ylcyclohexyl)oxymethylamino]pentanoyl]amino]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-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[[5-oxo-5-[(4-pentan-3-ylcyclohexyl)oxymethylamino]pentanoyl]amino]heptanediamide
• PubChem CID: 147247271
• Molecular Formula: C68H123N7O29
• Molecular Weight: 1502.75 g/mol
• Exact Mass: 1501.84
• 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-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[[5-oxo-5-[(4-pentan-3-ylcyclohexyl)oxymethylamino]pentanoyl]amino]heptanediamide
• SMILES: CCC(CC)C1CCC(OCNC(=O)CCCC(=O)NC(CCC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2C)(CCC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)CCC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)CC1
• InChI: InChI=1S/C68H123N7O29/c1-6-46(7-2)47-11-13-48(14-12-47)101-42-72-52(81)9-8-10-56(85)75-68(18-15-53(82)69-21-24-92-27-30-95-33-36-98-65-43(3)59(86)60(87)49(39-76)102-65,19-16-54(83)70-22-25-93-28-31-96-34-37-99-66-57(73-44(4)79)63(90)61(88)50(40-77)103-66)20-17-55(84)71-23-26-94-29-32-97-35-38-100-67-58(74-45(5)80)64(91)62(89)51(41-78)104-67/h43,46-51,57-67,76-78,86-91H,6-42H2,1-5H3,(H,69,82)(H,70,83)(H,71,84)(H,72,81)(H,73,79)(H,74,80)(H,75,85)
• InChIKey: CLYVPQDENFBKFZ-UHFFFAOYSA-N
• XLogP: -4.10
• TPSA: 505.76 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 29
• Rotatable Bonds: 55
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1502.75
LogP ≤ 5	-4.10
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	29

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-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[[5-oxo-5-[(4-pentan-3-ylcyclohexyl)oxymethylamino]pentanoyl]amino]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-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[[5-oxo-5-[(4-pentan-3-ylcyclohexyl)oxymethylamino]pentanoyl]amino]heptanediamide (CID 147247271) 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-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[[5-oxo-5-[(4-pentan-3-ylcyclohexyl)oxymethylamino]pentanoyl]amino]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-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[[5-oxo-5-[(4-pentan-3-ylcyclohexyl)oxymethylamino]pentanoyl]amino]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-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[[5-oxo-5-[(4-pentan-3-ylcyclohexyl)oxymethylamino]pentanoyl]amino]heptanediamide is CCC(CC)C1CCC(OCNC(=O)CCCC(=O)NC(CCC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2C)(CCC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)CCC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)CC1.

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-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[[5-oxo-5-[(4-pentan-3-ylcyclohexyl)oxymethylamino]pentanoyl]amino]heptanediamide?

The InChIKey is CLYVPQDENFBKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H123N7O29/c1-6-46(7-2)47-11-13-48(14-12-47)101-42-72-52(81)9-8-10-56(85)75-68(18-15-53(82)69-21-24-92-27-30-95-33-36-98-65-43(3)59(86)60(87)49(39-76)102-65,19-16-54(83)70-22-25-93-28-31-96-34-37-99-66-57(73-44(4)79)63(90)61(88)50(40-77)103-66)20-17-55(84)71-23-26-94-29-32-97-35-38-100-67-58(74-45(5)80)64(91)62(89)51(41-78)104-67/h43,46-51,57-67,76-78,86-91H,6-42H2,1-5H3,(H,69,82)(H,70,83)(H,71,84)(H,72,81)(H,73,79)(H,74,80)(H,75,85).

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-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[[5-oxo-5-[(4-pentan-3-ylcyclohexyl)oxymethylamino]pentanoyl]amino]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-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[[5-oxo-5-[(4-pentan-3-ylcyclohexyl)oxymethylamino]pentanoyl]amino]heptanediamide has a molecular weight of 1502.75 g/mol, XLogP of -4.10, 55 rotatable bonds, 16 hydrogen bond donors, and 29 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-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[[5-oxo-5-[(4-pentan-3-ylcyclohexyl)oxymethylamino]pentanoyl]amino]heptanediamide is sourced from PubChem (CID 147247271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).