benzyl 3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[3-hydroxy-2-(2-pyridin-4-ylethoxycarbonylamino)propanoyl]amino]propanoate

C35H44N4O15 — CID 14628516

About benzyl 3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[3-hydroxy-2-(2-pyridin-4-ylethoxycarbonylamino)propanoyl]amino]propanoate

benzyl 3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[3-hydroxy-2-(2-pyridin-4-ylethoxycarbonylamino)propanoyl]amino]propanoate (PubChem CID 14628516) has the molecular formula C35H44N4O15 and a molecular weight of 760.75 g/mol. Its IUPAC name is benzyl 3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[3-hydroxy-2-(2-pyridin-4-ylethoxycarbonylamino)propanoyl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl 3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[3-hydroxy-2-(2-pyridin-4-ylethoxycarbonylamino)propanoyl]amino]propanoate
• PubChem CID: 14628516
• Molecular Formula: C35H44N4O15
• Molecular Weight: 760.75 g/mol
• Exact Mass: 760.28
• IUPAC Name: benzyl 3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[3-hydroxy-2-(2-pyridin-4-ylethoxycarbonylamino)propanoyl]amino]propanoate
• SMILES: CC(=O)NC1C(OCC(NC(=O)C(CO)NC(=O)OCCc2ccncc2)C(=O)OCc2ccccc2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C35H44N4O15/c1-20(41)37-29-31(53-23(4)44)30(52-22(3)43)28(19-49-21(2)42)54-34(29)51-18-27(33(46)50-17-25-8-6-5-7-9-25)38-32(45)26(16-40)39-35(47)48-15-12-24-10-13-36-14-11-24/h5-11,13-14,26-31,34,40H,12,15-19H2,1-4H3,(H,37,41)(H,38,45)(H,39,47)
• InChIKey: RXOYLCDEFKLSJW-UHFFFAOYSA-N
• XLogP: -0.39
• TPSA: 253.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.75
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[3-hydroxy-2-(2-pyridin-4-ylethoxycarbonylamino)propanoyl]amino]propanoate?

The IUPAC name of benzyl 3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[3-hydroxy-2-(2-pyridin-4-ylethoxycarbonylamino)propanoyl]amino]propanoate (CID 14628516) is benzyl 3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[3-hydroxy-2-(2-pyridin-4-ylethoxycarbonylamino)propanoyl]amino]propanoate.

What is the SMILES notation for benzyl 3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[3-hydroxy-2-(2-pyridin-4-ylethoxycarbonylamino)propanoyl]amino]propanoate?

The canonical SMILES for benzyl 3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[3-hydroxy-2-(2-pyridin-4-ylethoxycarbonylamino)propanoyl]amino]propanoate is CC(=O)NC1C(OCC(NC(=O)C(CO)NC(=O)OCCc2ccncc2)C(=O)OCc2ccccc2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of benzyl 3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[3-hydroxy-2-(2-pyridin-4-ylethoxycarbonylamino)propanoyl]amino]propanoate?

The InChIKey is RXOYLCDEFKLSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N4O15/c1-20(41)37-29-31(53-23(4)44)30(52-22(3)43)28(19-49-21(2)42)54-34(29)51-18-27(33(46)50-17-25-8-6-5-7-9-25)38-32(45)26(16-40)39-35(47)48-15-12-24-10-13-36-14-11-24/h5-11,13-14,26-31,34,40H,12,15-19H2,1-4H3,(H,37,41)(H,38,45)(H,39,47).

What are the key properties of benzyl 3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[3-hydroxy-2-(2-pyridin-4-ylethoxycarbonylamino)propanoyl]amino]propanoate?

benzyl 3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[3-hydroxy-2-(2-pyridin-4-ylethoxycarbonylamino)propanoyl]amino]propanoate has a molecular weight of 760.75 g/mol, XLogP of -0.39, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[3-hydroxy-2-(2-pyridin-4-ylethoxycarbonylamino)propanoyl]amino]propanoate is sourced from PubChem (CID 14628516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).