N-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-N'-[2-[2-[2-[acetamido(hydroxy)methoxy]ethoxy]ethylamino]-2-oxoethyl]-2-(8-oxononanoylamino)pentanediamide

C35H62N6O16 — CID 170439828

About N-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-N'-[2-[2-[2-[acetamido(hydroxy)methoxy]ethoxy]ethylamino]-2-oxoethyl]-2-(8-oxononanoylamino)pentanediamide

N-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-N'-[2-[2-[2-[acetamido(hydroxy)methoxy]ethoxy]ethylamino]-2-oxoethyl]-2-(8-oxononanoylamino)pentanediamide (PubChem CID 170439828) has the molecular formula C35H62N6O16 and a molecular weight of 822.91 g/mol. Its IUPAC name is N-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-N'-[2-[2-[2-[acetamido(hydroxy)methoxy]ethoxy]ethylamino]-2-oxoethyl]-2-(8-oxononanoylamino)pentanediamide.

Molecular Properties

• Compound Name: N-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-N'-[2-[2-[2-[acetamido(hydroxy)methoxy]ethoxy]ethylamino]-2-oxoethyl]-2-(8-oxononanoylamino)pentanediamide
• PubChem CID: 170439828
• Molecular Formula: C35H62N6O16
• Molecular Weight: 822.91 g/mol
• Exact Mass: 822.42
• IUPAC Name: N-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-N'-[2-[2-[2-[acetamido(hydroxy)methoxy]ethoxy]ethylamino]-2-oxoethyl]-2-(8-oxononanoylamino)pentanediamide
• SMILES: CC(=O)CCCCCCC(=O)NC(CCC(=O)NCC(=O)NCCOCCOC(O)NC(C)=O)C(=O)NCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O
• InChI: InChI=1S/C35H62N6O16/c1-22(43)8-6-4-5-7-9-28(47)41-25(10-11-27(46)38-20-29(48)36-12-14-53-17-19-56-35(52)40-24(3)45)33(51)37-13-15-54-16-18-55-34-30(39-23(2)44)32(50)31(49)26(21-42)57-34/h25-26,30-32,34-35,42,49-50,52H,4-21H2,1-3H3,(H,36,48)(H,37,51)(H,38,46)(H,39,44)(H,40,45)(H,41,47)
• InChIKey: UUUHWDURKQFYGF-UHFFFAOYSA-N
• XLogP: -4.05
• TPSA: 318.74 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 31
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.91
LogP ≤ 5	-4.05
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

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-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-N'-[2-[2-[2-[acetamido(hydroxy)methoxy]ethoxy]ethylamino]-2-oxoethyl]-2-(8-oxononanoylamino)pentanediamide?

The IUPAC name of N-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-N'-[2-[2-[2-[acetamido(hydroxy)methoxy]ethoxy]ethylamino]-2-oxoethyl]-2-(8-oxononanoylamino)pentanediamide (CID 170439828) is N-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-N'-[2-[2-[2-[acetamido(hydroxy)methoxy]ethoxy]ethylamino]-2-oxoethyl]-2-(8-oxononanoylamino)pentanediamide.

What is the SMILES notation for N-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-N'-[2-[2-[2-[acetamido(hydroxy)methoxy]ethoxy]ethylamino]-2-oxoethyl]-2-(8-oxononanoylamino)pentanediamide?

The canonical SMILES for N-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-N'-[2-[2-[2-[acetamido(hydroxy)methoxy]ethoxy]ethylamino]-2-oxoethyl]-2-(8-oxononanoylamino)pentanediamide is CC(=O)CCCCCCC(=O)NC(CCC(=O)NCC(=O)NCCOCCOC(O)NC(C)=O)C(=O)NCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O.

What is the InChIKey of N-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-N'-[2-[2-[2-[acetamido(hydroxy)methoxy]ethoxy]ethylamino]-2-oxoethyl]-2-(8-oxononanoylamino)pentanediamide?

The InChIKey is UUUHWDURKQFYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H62N6O16/c1-22(43)8-6-4-5-7-9-28(47)41-25(10-11-27(46)38-20-29(48)36-12-14-53-17-19-56-35(52)40-24(3)45)33(51)37-13-15-54-16-18-55-34-30(39-23(2)44)32(50)31(49)26(21-42)57-34/h25-26,30-32,34-35,42,49-50,52H,4-21H2,1-3H3,(H,36,48)(H,37,51)(H,38,46)(H,39,44)(H,40,45)(H,41,47).

What are the key properties of N-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-N'-[2-[2-[2-[acetamido(hydroxy)methoxy]ethoxy]ethylamino]-2-oxoethyl]-2-(8-oxononanoylamino)pentanediamide?

N-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-N'-[2-[2-[2-[acetamido(hydroxy)methoxy]ethoxy]ethylamino]-2-oxoethyl]-2-(8-oxononanoylamino)pentanediamide has a molecular weight of 822.91 g/mol, XLogP of -4.05, 31 rotatable bonds, 10 hydrogen bond donors, and 16 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]-N'-[2-[2-[2-[acetamido(hydroxy)methoxy]ethoxy]ethylamino]-2-oxoethyl]-2-(8-oxononanoylamino)pentanediamide is sourced from PubChem (CID 170439828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).