methyl N-[(2S)-1-[(2,5-dioxocyclopentyl)oxyamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]carbamate

C39H71N3O19 — CID 170647476

About methyl N-[(2S)-1-[(2,5-dioxocyclopentyl)oxyamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]carbamate

methyl N-[(2S)-1-[(2,5-dioxocyclopentyl)oxyamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]carbamate (PubChem CID 170647476) has the molecular formula C39H71N3O19 and a molecular weight of 886.00 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2,5-dioxocyclopentyl)oxyamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2,5-dioxocyclopentyl)oxyamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]carbamate
• PubChem CID: 170647476
• Molecular Formula: C39H71N3O19
• Molecular Weight: 886.00 g/mol
• Exact Mass: 885.47
• IUPAC Name: methyl N-[(2S)-1-[(2,5-dioxocyclopentyl)oxyamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]carbamate
• SMILES: COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)OC)C(=O)NOC1C(=O)CCC1=O
• InChI: InChI=1S/C39H71N3O19/c1-48-11-12-51-15-16-53-19-20-55-23-24-57-27-28-59-31-32-60-30-29-58-26-25-56-22-21-54-18-17-52-14-13-50-10-8-36(45)40-9-4-3-5-33(41-39(47)49-2)38(46)42-61-37-34(43)6-7-35(37)44/h33,37H,3-32H2,1-2H3,(H,40,45)(H,41,47)(H,42,46)/t33-/m0/s1
• InChIKey: BPXYEKBRPFJQOI-XIFFEERXSA-N
• XLogP: -0.44
• TPSA: 250.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 45
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.00
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2,5-dioxocyclopentyl)oxyamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2,5-dioxocyclopentyl)oxyamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]carbamate (CID 170647476) is methyl N-[(2S)-1-[(2,5-dioxocyclopentyl)oxyamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2,5-dioxocyclopentyl)oxyamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2,5-dioxocyclopentyl)oxyamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]carbamate is COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)OC)C(=O)NOC1C(=O)CCC1=O.

What is the InChIKey of methyl N-[(2S)-1-[(2,5-dioxocyclopentyl)oxyamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]carbamate?

The InChIKey is BPXYEKBRPFJQOI-XIFFEERXSA-N. The full InChI is InChI=1S/C39H71N3O19/c1-48-11-12-51-15-16-53-19-20-55-23-24-57-27-28-59-31-32-60-30-29-58-26-25-56-22-21-54-18-17-52-14-13-50-10-8-36(45)40-9-4-3-5-33(41-39(47)49-2)38(46)42-61-37-34(43)6-7-35(37)44/h33,37H,3-32H2,1-2H3,(H,40,45)(H,41,47)(H,42,46)/t33-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2,5-dioxocyclopentyl)oxyamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]carbamate?

methyl N-[(2S)-1-[(2,5-dioxocyclopentyl)oxyamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]carbamate has a molecular weight of 886.00 g/mol, XLogP of -0.44, 45 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2,5-dioxocyclopentyl)oxyamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 170647476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).