tert-butyl (2S)-5-[2-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

C42H64N2O23 — CID 101439835

About tert-butyl (2S)-5-[2-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

tert-butyl (2S)-5-[2-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (PubChem CID 101439835) has the molecular formula C42H64N2O23 and a molecular weight of 964.96 g/mol. Its IUPAC name is tert-butyl (2S)-5-[2-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-5-[2-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
• PubChem CID: 101439835
• Molecular Formula: C42H64N2O23
• Molecular Weight: 964.96 g/mol
• Exact Mass: 964.39
• IUPAC Name: tert-butyl (2S)-5-[2-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
• SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OCCNC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C42H64N2O23/c1-20(45)56-18-28-31(58-22(3)47)33(59-23(4)48)36(62-26(7)51)39(64-28)65-32-29(19-57-21(2)46)63-38(35(61-25(6)50)34(32)60-24(5)49)55-17-16-43-30(52)15-14-27(37(53)66-41(8,9)10)44-40(54)67-42(11,12)13/h27-29,31-36,38-39H,14-19H2,1-13H3,(H,43,52)(H,44,54)/t27-,28+,29+,31+,32+,33-,34-,35+,36+,38+,39-/m0/s1
• InChIKey: PEDWVZXYWNQDQD-GVLJBHRESA-N
• XLogP: 0.75
• TPSA: 314.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	964.96
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-5-[2-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?

The IUPAC name of tert-butyl (2S)-5-[2-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (CID 101439835) is tert-butyl (2S)-5-[2-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

What is the SMILES notation for tert-butyl (2S)-5-[2-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?

The canonical SMILES for tert-butyl (2S)-5-[2-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OCCNC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of tert-butyl (2S)-5-[2-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?

The InChIKey is PEDWVZXYWNQDQD-GVLJBHRESA-N. The full InChI is InChI=1S/C42H64N2O23/c1-20(45)56-18-28-31(58-22(3)47)33(59-23(4)48)36(62-26(7)51)39(64-28)65-32-29(19-57-21(2)46)63-38(35(61-25(6)50)34(32)60-24(5)49)55-17-16-43-30(52)15-14-27(37(53)66-41(8,9)10)44-40(54)67-42(11,12)13/h27-29,31-36,38-39H,14-19H2,1-13H3,(H,43,52)(H,44,54)/t27-,28+,29+,31+,32+,33-,34-,35+,36+,38+,39-/m0/s1.

What are the key properties of tert-butyl (2S)-5-[2-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?

tert-butyl (2S)-5-[2-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate has a molecular weight of 964.96 g/mol, XLogP of 0.75, 20 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-5-[2-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is sourced from PubChem (CID 101439835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).