tert-butyl N-[5-[2-[3-acetamido-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-5-oxopentyl]carbamate

C28H50N4O14 — CID 118686109

About tert-butyl N-[5-[2-[3-acetamido-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-5-oxopentyl]carbamate

tert-butyl N-[5-[2-[3-acetamido-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-5-oxopentyl]carbamate (PubChem CID 118686109) has the molecular formula C28H50N4O14 and a molecular weight of 666.72 g/mol. Its IUPAC name is tert-butyl N-[5-[2-[3-acetamido-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-5-oxopentyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[2-[3-acetamido-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-5-oxopentyl]carbamate
• PubChem CID: 118686109
• Molecular Formula: C28H50N4O14
• Molecular Weight: 666.72 g/mol
• Exact Mass: 666.33
• IUPAC Name: tert-butyl N-[5-[2-[3-acetamido-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-5-oxopentyl]carbamate
• SMILES: CC(=O)NC1C(OC2C(O)C(CO)OC(OCCNC(=O)CCCCNC(=O)OC(C)(C)C)C2NC(C)=O)OC(CO)C(O)C1O
• InChI: InChI=1S/C28H50N4O14/c1-14(35)31-19-23(40)21(38)16(12-33)44-26(19)45-24-20(32-15(2)36)25(43-17(13-34)22(24)39)42-11-10-29-18(37)8-6-7-9-30-27(41)46-28(3,4)5/h16-17,19-26,33-34,38-40H,6-13H2,1-5H3,(H,29,37)(H,30,41)(H,31,35)(H,32,36)
• InChIKey: PIFRNWDLIUDRSQ-UHFFFAOYSA-N
• XLogP: -3.27
• TPSA: 263.70 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	666.72
LogP ≤ 5	-3.27
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

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-[5-[2-[3-acetamido-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-5-oxopentyl]carbamate?

The IUPAC name of tert-butyl N-[5-[2-[3-acetamido-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-5-oxopentyl]carbamate (CID 118686109) is tert-butyl N-[5-[2-[3-acetamido-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-5-oxopentyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[2-[3-acetamido-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-5-oxopentyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[2-[3-acetamido-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-5-oxopentyl]carbamate is CC(=O)NC1C(OC2C(O)C(CO)OC(OCCNC(=O)CCCCNC(=O)OC(C)(C)C)C2NC(C)=O)OC(CO)C(O)C1O.

What is the InChIKey of tert-butyl N-[5-[2-[3-acetamido-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-5-oxopentyl]carbamate?

The InChIKey is PIFRNWDLIUDRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50N4O14/c1-14(35)31-19-23(40)21(38)16(12-33)44-26(19)45-24-20(32-15(2)36)25(43-17(13-34)22(24)39)42-11-10-29-18(37)8-6-7-9-30-27(41)46-28(3,4)5/h16-17,19-26,33-34,38-40H,6-13H2,1-5H3,(H,29,37)(H,30,41)(H,31,35)(H,32,36).

What are the key properties of tert-butyl N-[5-[2-[3-acetamido-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-5-oxopentyl]carbamate?

tert-butyl N-[5-[2-[3-acetamido-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-5-oxopentyl]carbamate has a molecular weight of 666.72 g/mol, XLogP of -3.27, 15 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[2-[3-acetamido-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-5-oxopentyl]carbamate is sourced from PubChem (CID 118686109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).