tert-butyl (3S)-4-[4-[[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylmethyl]triazol-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate

C52H64N4O21S — CID 24813103

About tert-butyl (3S)-4-[4-[[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylmethyl]triazol-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate

tert-butyl (3S)-4-[4-[[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylmethyl]triazol-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate (PubChem CID 24813103) has the molecular formula C52H64N4O21S and a molecular weight of 1113.16 g/mol. Its IUPAC name is tert-butyl (3S)-4-[4-[[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylmethyl]triazol-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[4-[[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylmethyl]triazol-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
• PubChem CID: 24813103
• Molecular Formula: C52H64N4O21S
• Molecular Weight: 1113.16 g/mol
• Exact Mass: 1112.38
• IUPAC Name: tert-butyl (3S)-4-[4-[[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylmethyl]triazol-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
• 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](SCc3cn(C[C@H](CC(=O)OC(C)(C)C)NC(=O)OCC4c5ccccc5-c5ccccc54)nn3)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C52H64N4O21S/c1-26(57)66-23-40-43(69-28(3)59)45(70-29(4)60)47(72-31(6)62)49(74-40)76-44-41(24-67-27(2)58)75-50(48(73-32(7)63)46(44)71-30(5)61)78-25-34-21-56(55-54-34)20-33(19-42(64)77-52(8,9)10)53-51(65)68-22-39-37-17-13-11-15-35(37)36-16-12-14-18-38(36)39/h11-18,21,33,39-41,43-50H,19-20,22-25H2,1-10H3,(H,53,65)/t33-,40+,41+,43-,44+,45-,46-,47+,48+,49-,50-/m0/s1
• InChIKey: CVNAVPHYRCFGAI-IUQXEMJLSA-N
• XLogP: 3.77
• TPSA: 307.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1113.16
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[4-[[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylmethyl]triazol-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?

The IUPAC name of tert-butyl (3S)-4-[4-[[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylmethyl]triazol-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate (CID 24813103) is tert-butyl (3S)-4-[4-[[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylmethyl]triazol-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate.

What is the SMILES notation for tert-butyl (3S)-4-[4-[[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylmethyl]triazol-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?

The canonical SMILES for tert-butyl (3S)-4-[4-[[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylmethyl]triazol-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate 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](SCc3cn(C[C@H](CC(=O)OC(C)(C)C)NC(=O)OCC4c5ccccc5-c5ccccc54)nn3)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 (3S)-4-[4-[[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylmethyl]triazol-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?

The InChIKey is CVNAVPHYRCFGAI-IUQXEMJLSA-N. The full InChI is InChI=1S/C52H64N4O21S/c1-26(57)66-23-40-43(69-28(3)59)45(70-29(4)60)47(72-31(6)62)49(74-40)76-44-41(24-67-27(2)58)75-50(48(73-32(7)63)46(44)71-30(5)61)78-25-34-21-56(55-54-34)20-33(19-42(64)77-52(8,9)10)53-51(65)68-22-39-37-17-13-11-15-35(37)36-16-12-14-18-38(36)39/h11-18,21,33,39-41,43-50H,19-20,22-25H2,1-10H3,(H,53,65)/t33-,40+,41+,43-,44+,45-,46-,47+,48+,49-,50-/m0/s1.

What are the key properties of tert-butyl (3S)-4-[4-[[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylmethyl]triazol-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?

tert-butyl (3S)-4-[4-[[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylmethyl]triazol-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate has a molecular weight of 1113.16 g/mol, XLogP of 3.77, 21 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[4-[[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylmethyl]triazol-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 24813103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).