N'-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-(4-methylpentanoylamino)-5-oxopentanoyl]amino]-N-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(prop-1-en-2-ylamino)oxan-2-yl]oxyethoxy]ethyl]pentanediamide

C53H94N8O25 — CID 130402783

About N'-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-(4-methylpentanoylamino)-5-oxopentanoyl]amino]-N-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(prop-1-en-2-ylamino)oxan-2-yl]oxyethoxy]ethyl]pentanediamide

N'-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-(4-methylpentanoylamino)-5-oxopentanoyl]amino]-N-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(prop-1-en-2-ylamino)oxan-2-yl]oxyethoxy]ethyl]pentanediamide (PubChem CID 130402783) has the molecular formula C53H94N8O25 and a molecular weight of 1243.37 g/mol. Its IUPAC name is N'-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-(4-methylpentanoylamino)-5-oxopentanoyl]amino]-N-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(prop-1-en-2-ylamino)oxan-2-yl]oxyethoxy]ethyl]pentanediamide.

Molecular Properties

• Compound Name: N'-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-(4-methylpentanoylamino)-5-oxopentanoyl]amino]-N-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(prop-1-en-2-ylamino)oxan-2-yl]oxyethoxy]ethyl]pentanediamide
• PubChem CID: 130402783
• Molecular Formula: C53H94N8O25
• Molecular Weight: 1243.37 g/mol
• Exact Mass: 1242.63
• IUPAC Name: N'-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-(4-methylpentanoylamino)-5-oxopentanoyl]amino]-N-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(prop-1-en-2-ylamino)oxan-2-yl]oxyethoxy]ethyl]pentanediamide
• SMILES: C=C(C)NC1C(OCCOCCNC(=O)C(CCC(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)NC(=O)CCC(NC(=O)CCC(C)C)C(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)OC(CO)C(O)C1O
• InChI: InChI=1S/C53H94N8O25/c1-28(2)7-10-38(68)60-33(50(77)56-15-18-80-21-24-83-53-42(59-31(6)66)48(75)45(72)36(27-64)86-53)9-12-39(69)61-32(49(76)55-14-17-79-20-22-81-51-40(57-29(3)4)46(73)43(70)34(25-62)84-51)8-11-37(67)54-13-16-78-19-23-82-52-41(58-30(5)65)47(74)44(71)35(26-63)85-52/h28,32-36,40-48,51-53,57,62-64,70-75H,3,7-27H2,1-2,4-6H3,(H,54,67)(H,55,76)(H,56,77)(H,58,65)(H,59,66)(H,60,68)(H,61,69)
• InChIKey: ZWSZEVCQLYJBKL-UHFFFAOYSA-N
• XLogP: -7.78
• TPSA: 480.87 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 26
• Rotatable Bonds: 41
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1243.37
LogP ≤ 5	-7.78
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	26

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-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-(4-methylpentanoylamino)-5-oxopentanoyl]amino]-N-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(prop-1-en-2-ylamino)oxan-2-yl]oxyethoxy]ethyl]pentanediamide?

The IUPAC name of N'-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-(4-methylpentanoylamino)-5-oxopentanoyl]amino]-N-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(prop-1-en-2-ylamino)oxan-2-yl]oxyethoxy]ethyl]pentanediamide (CID 130402783) is N'-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-(4-methylpentanoylamino)-5-oxopentanoyl]amino]-N-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(prop-1-en-2-ylamino)oxan-2-yl]oxyethoxy]ethyl]pentanediamide.

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

The canonical SMILES for N'-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-(4-methylpentanoylamino)-5-oxopentanoyl]amino]-N-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(prop-1-en-2-ylamino)oxan-2-yl]oxyethoxy]ethyl]pentanediamide is C=C(C)NC1C(OCCOCCNC(=O)C(CCC(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)NC(=O)CCC(NC(=O)CCC(C)C)C(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)OC(CO)C(O)C1O.

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

The InChIKey is ZWSZEVCQLYJBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H94N8O25/c1-28(2)7-10-38(68)60-33(50(77)56-15-18-80-21-24-83-53-42(59-31(6)66)48(75)45(72)36(27-64)86-53)9-12-39(69)61-32(49(76)55-14-17-79-20-22-81-51-40(57-29(3)4)46(73)43(70)34(25-62)84-51)8-11-37(67)54-13-16-78-19-23-82-52-41(58-30(5)65)47(74)44(71)35(26-63)85-52/h28,32-36,40-48,51-53,57,62-64,70-75H,3,7-27H2,1-2,4-6H3,(H,54,67)(H,55,76)(H,56,77)(H,58,65)(H,59,66)(H,60,68)(H,61,69).

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

N'-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-(4-methylpentanoylamino)-5-oxopentanoyl]amino]-N-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(prop-1-en-2-ylamino)oxan-2-yl]oxyethoxy]ethyl]pentanediamide has a molecular weight of 1243.37 g/mol, XLogP of -7.78, 41 rotatable bonds, 17 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-(4-methylpentanoylamino)-5-oxopentanoyl]amino]-N-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(prop-1-en-2-ylamino)oxan-2-yl]oxyethoxy]ethyl]pentanediamide is sourced from PubChem (CID 130402783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).