(3,4,5,6-tetraacetyloxyoxan-2-yl)methyl 2-acetamido-3-[[2-acetamido-3-oxo-3-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxy]propyl]disulfanyl]propanoate

C38H52N2O24S2 — CID 53380722

About (3,4,5,6-tetraacetyloxyoxan-2-yl)methyl 2-acetamido-3-[[2-acetamido-3-oxo-3-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxy]propyl]disulfanyl]propanoate

(3,4,5,6-tetraacetyloxyoxan-2-yl)methyl 2-acetamido-3-[[2-acetamido-3-oxo-3-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxy]propyl]disulfanyl]propanoate (PubChem CID 53380722) has the molecular formula C38H52N2O24S2 and a molecular weight of 984.96 g/mol. Its IUPAC name is (3,4,5,6-tetraacetyloxyoxan-2-yl)methyl 2-acetamido-3-[[2-acetamido-3-oxo-3-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxy]propyl]disulfanyl]propanoate.

Molecular Properties

• Compound Name: (3,4,5,6-tetraacetyloxyoxan-2-yl)methyl 2-acetamido-3-[[2-acetamido-3-oxo-3-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxy]propyl]disulfanyl]propanoate
• PubChem CID: 53380722
• Molecular Formula: C38H52N2O24S2
• Molecular Weight: 984.96 g/mol
• Exact Mass: 984.24
• IUPAC Name: (3,4,5,6-tetraacetyloxyoxan-2-yl)methyl 2-acetamido-3-[[2-acetamido-3-oxo-3-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxy]propyl]disulfanyl]propanoate
• SMILES: CC(=O)NC(CSSCC(NC(C)=O)C(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O)C(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C38H52N2O24S2/c1-15(41)39-25(35(51)53-11-27-29(55-17(3)43)31(57-19(5)45)33(59-21(7)47)37(63-27)61-23(9)49)13-65-66-14-26(40-16(2)42)36(52)54-12-28-30(56-18(4)44)32(58-20(6)46)34(60-22(8)48)38(64-28)62-24(10)50/h25-34,37-38H,11-14H2,1-10H3,(H,39,41)(H,40,42)
• InChIKey: VBVQIGSQFONYBC-UHFFFAOYSA-N
• XLogP: -1.37
• TPSA: 339.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	984.96
LogP ≤ 5	-1.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3,4,5,6-tetraacetyloxyoxan-2-yl)methyl 2-acetamido-3-[[2-acetamido-3-oxo-3-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxy]propyl]disulfanyl]propanoate?

The IUPAC name of (3,4,5,6-tetraacetyloxyoxan-2-yl)methyl 2-acetamido-3-[[2-acetamido-3-oxo-3-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxy]propyl]disulfanyl]propanoate (CID 53380722) is (3,4,5,6-tetraacetyloxyoxan-2-yl)methyl 2-acetamido-3-[[2-acetamido-3-oxo-3-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxy]propyl]disulfanyl]propanoate.

What is the SMILES notation for (3,4,5,6-tetraacetyloxyoxan-2-yl)methyl 2-acetamido-3-[[2-acetamido-3-oxo-3-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxy]propyl]disulfanyl]propanoate?

The canonical SMILES for (3,4,5,6-tetraacetyloxyoxan-2-yl)methyl 2-acetamido-3-[[2-acetamido-3-oxo-3-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxy]propyl]disulfanyl]propanoate is CC(=O)NC(CSSCC(NC(C)=O)C(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O)C(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of (3,4,5,6-tetraacetyloxyoxan-2-yl)methyl 2-acetamido-3-[[2-acetamido-3-oxo-3-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxy]propyl]disulfanyl]propanoate?

The InChIKey is VBVQIGSQFONYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N2O24S2/c1-15(41)39-25(35(51)53-11-27-29(55-17(3)43)31(57-19(5)45)33(59-21(7)47)37(63-27)61-23(9)49)13-65-66-14-26(40-16(2)42)36(52)54-12-28-30(56-18(4)44)32(58-20(6)46)34(60-22(8)48)38(64-28)62-24(10)50/h25-34,37-38H,11-14H2,1-10H3,(H,39,41)(H,40,42).

What are the key properties of (3,4,5,6-tetraacetyloxyoxan-2-yl)methyl 2-acetamido-3-[[2-acetamido-3-oxo-3-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxy]propyl]disulfanyl]propanoate?

(3,4,5,6-tetraacetyloxyoxan-2-yl)methyl 2-acetamido-3-[[2-acetamido-3-oxo-3-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxy]propyl]disulfanyl]propanoate has a molecular weight of 984.96 g/mol, XLogP of -1.37, 21 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (3,4,5,6-tetraacetyloxyoxan-2-yl)methyl 2-acetamido-3-[[2-acetamido-3-oxo-3-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxy]propyl]disulfanyl]propanoate is sourced from PubChem (CID 53380722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).