2-[[5-[2-[2-[2-acetamido-1-(1,3-dihydroxybutan-2-yloxy)-2-hydroxyethoxy]ethoxy]ethylamino]-4-(4-methylpentanoylamino)-5-oxopentanoyl]amino]-N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]pentanediamide

C52H94N8O26 — CID 138506371

About 2-[[5-[2-[2-[2-acetamido-1-(1,3-dihydroxybutan-2-yloxy)-2-hydroxyethoxy]ethoxy]ethylamino]-4-(4-methylpentanoylamino)-5-oxopentanoyl]amino]-N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]pentanediamide

2-[[5-[2-[2-[2-acetamido-1-(1,3-dihydroxybutan-2-yloxy)-2-hydroxyethoxy]ethoxy]ethylamino]-4-(4-methylpentanoylamino)-5-oxopentanoyl]amino]-N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]pentanediamide (PubChem CID 138506371) has the molecular formula C52H94N8O26 and a molecular weight of 1247.35 g/mol. Its IUPAC name is 2-[[5-[2-[2-[2-acetamido-1-(1,3-dihydroxybutan-2-yloxy)-2-hydroxyethoxy]ethoxy]ethylamino]-4-(4-methylpentanoylamino)-5-oxopentanoyl]amino]-N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]pentanediamide.

Molecular Properties

• Compound Name: 2-[[5-[2-[2-[2-acetamido-1-(1,3-dihydroxybutan-2-yloxy)-2-hydroxyethoxy]ethoxy]ethylamino]-4-(4-methylpentanoylamino)-5-oxopentanoyl]amino]-N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]pentanediamide
• PubChem CID: 138506371
• Molecular Formula: C52H94N8O26
• Molecular Weight: 1247.35 g/mol
• Exact Mass: 1246.63
• IUPAC Name: 2-[[5-[2-[2-[2-acetamido-1-(1,3-dihydroxybutan-2-yloxy)-2-hydroxyethoxy]ethoxy]ethylamino]-4-(4-methylpentanoylamino)-5-oxopentanoyl]amino]-N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]pentanediamide
• SMILES: CC(=O)NC(O)C(OCCOCCNC(=O)C(CCC(=O)NC(CCC(=O)NCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O)C(=O)NCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O)NC(=O)CCC(C)C)OC(CO)C(C)O
• InChI: InChI=1S/C52H94N8O26/c1-28(2)7-10-39(69)59-34(48(76)55-15-18-80-21-24-83-52(49(77)58-32(6)67)84-35(25-61)29(3)64)9-12-40(70)60-33(47(75)54-14-17-79-20-23-82-51-42(57-31(5)66)46(74)44(72)37(27-63)86-51)8-11-38(68)53-13-16-78-19-22-81-50-41(56-30(4)65)45(73)43(71)36(26-62)85-50/h28-29,33-37,41-46,49-52,61-64,71-74,77H,7-27H2,1-6H3,(H,53,68)(H,54,75)(H,55,76)(H,56,65)(H,57,66)(H,58,67)(H,59,69)(H,60,70)
• InChIKey: MPHUNLOVKYGTHH-UHFFFAOYSA-N
• XLogP: -8.17
• TPSA: 497.94 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 26
• Rotatable Bonds: 44
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1247.35
LogP ≤ 5	-8.17
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	26

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 2-[[5-[2-[2-[2-acetamido-1-(1,3-dihydroxybutan-2-yloxy)-2-hydroxyethoxy]ethoxy]ethylamino]-4-(4-methylpentanoylamino)-5-oxopentanoyl]amino]-N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]pentanediamide?

The IUPAC name of 2-[[5-[2-[2-[2-acetamido-1-(1,3-dihydroxybutan-2-yloxy)-2-hydroxyethoxy]ethoxy]ethylamino]-4-(4-methylpentanoylamino)-5-oxopentanoyl]amino]-N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]pentanediamide (CID 138506371) is 2-[[5-[2-[2-[2-acetamido-1-(1,3-dihydroxybutan-2-yloxy)-2-hydroxyethoxy]ethoxy]ethylamino]-4-(4-methylpentanoylamino)-5-oxopentanoyl]amino]-N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]pentanediamide.

What is the SMILES notation for 2-[[5-[2-[2-[2-acetamido-1-(1,3-dihydroxybutan-2-yloxy)-2-hydroxyethoxy]ethoxy]ethylamino]-4-(4-methylpentanoylamino)-5-oxopentanoyl]amino]-N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]pentanediamide?

The canonical SMILES for 2-[[5-[2-[2-[2-acetamido-1-(1,3-dihydroxybutan-2-yloxy)-2-hydroxyethoxy]ethoxy]ethylamino]-4-(4-methylpentanoylamino)-5-oxopentanoyl]amino]-N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]pentanediamide is CC(=O)NC(O)C(OCCOCCNC(=O)C(CCC(=O)NC(CCC(=O)NCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O)C(=O)NCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O)NC(=O)CCC(C)C)OC(CO)C(C)O.

What is the InChIKey of 2-[[5-[2-[2-[2-acetamido-1-(1,3-dihydroxybutan-2-yloxy)-2-hydroxyethoxy]ethoxy]ethylamino]-4-(4-methylpentanoylamino)-5-oxopentanoyl]amino]-N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]pentanediamide?

The InChIKey is MPHUNLOVKYGTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H94N8O26/c1-28(2)7-10-39(69)59-34(48(76)55-15-18-80-21-24-83-52(49(77)58-32(6)67)84-35(25-61)29(3)64)9-12-40(70)60-33(47(75)54-14-17-79-20-23-82-51-42(57-31(5)66)46(74)44(72)37(27-63)86-51)8-11-38(68)53-13-16-78-19-22-81-50-41(56-30(4)65)45(73)43(71)36(26-62)85-50/h28-29,33-37,41-46,49-52,61-64,71-74,77H,7-27H2,1-6H3,(H,53,68)(H,54,75)(H,55,76)(H,56,65)(H,57,66)(H,58,67)(H,59,69)(H,60,70).

What are the key properties of 2-[[5-[2-[2-[2-acetamido-1-(1,3-dihydroxybutan-2-yloxy)-2-hydroxyethoxy]ethoxy]ethylamino]-4-(4-methylpentanoylamino)-5-oxopentanoyl]amino]-N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]pentanediamide?

2-[[5-[2-[2-[2-acetamido-1-(1,3-dihydroxybutan-2-yloxy)-2-hydroxyethoxy]ethoxy]ethylamino]-4-(4-methylpentanoylamino)-5-oxopentanoyl]amino]-N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]pentanediamide has a molecular weight of 1247.35 g/mol, XLogP of -8.17, 44 rotatable bonds, 17 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-[2-[2-acetamido-1-(1,3-dihydroxybutan-2-yloxy)-2-hydroxyethoxy]ethoxy]ethylamino]-4-(4-methylpentanoylamino)-5-oxopentanoyl]amino]-N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]pentanediamide is sourced from PubChem (CID 138506371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).