tert-butyl N-[2-[2-[2-[2-[3-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

C26H49N3O13 — CID 118535952

About tert-butyl N-[2-[2-[2-[2-[3-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[2-[3-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 118535952) has the molecular formula C26H49N3O13 and a molecular weight of 611.69 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[2-[3-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-[2-[3-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 118535952
• Molecular Formula: C26H49N3O13
• Molecular Weight: 611.69 g/mol
• Exact Mass: 611.33
• IUPAC Name: tert-butyl N-[2-[2-[2-[2-[3-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• SMILES: CC(=O)N[C@H]1[C@H](OCCNC(=O)CCOCCOCCOCCOCCNC(=O)OC(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C26H49N3O13/c1-18(31)29-21-23(34)22(33)19(17-30)41-24(21)40-10-7-27-20(32)5-8-36-11-13-38-15-16-39-14-12-37-9-6-28-25(35)42-26(2,3)4/h19,21-24,30,33-34H,5-17H2,1-4H3,(H,27,32)(H,28,35)(H,29,31)/t19-,21-,22-,23-,24-/m1/s1
• InChIKey: UBRHCNHCZJTAPP-JTYPQFNSSA-N
• XLogP: -1.96
• TPSA: 212.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	611.69
LogP ≤ 5	-1.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[2-[3-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[2-[2-[3-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 118535952) is tert-butyl N-[2-[2-[2-[2-[3-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[2-[2-[3-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[2-[2-[3-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is CC(=O)N[C@H]1[C@H](OCCNC(=O)CCOCCOCCOCCOCCNC(=O)OC(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O.

What is the InChIKey of tert-butyl N-[2-[2-[2-[2-[3-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is UBRHCNHCZJTAPP-JTYPQFNSSA-N. The full InChI is InChI=1S/C26H49N3O13/c1-18(31)29-21-23(34)22(33)19(17-30)41-24(21)40-10-7-27-20(32)5-8-36-11-13-38-15-16-39-14-12-37-9-6-28-25(35)42-26(2,3)4/h19,21-24,30,33-34H,5-17H2,1-4H3,(H,27,32)(H,28,35)(H,29,31)/t19-,21-,22-,23-,24-/m1/s1.

What are the key properties of tert-butyl N-[2-[2-[2-[2-[3-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[2-[2-[3-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 611.69 g/mol, XLogP of -1.96, 21 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-[2-[3-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 118535952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).