2-methoxyethyl 3-[1-[[(2S,4R,5S)-5-[(2S,4S,5R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-2-[(3S,4R,6S)-5-amino-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]-methylamino]propan-2-ylamino]propanoate

C32H60N4O15 — CID 155605804

About 2-methoxyethyl 3-[1-[[(2S,4R,5S)-5-[(2S,4S,5R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-2-[(3S,4R,6S)-5-amino-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]-methylamino]propan-2-ylamino]propanoate

2-methoxyethyl 3-[1-[[(2S,4R,5S)-5-[(2S,4S,5R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-2-[(3S,4R,6S)-5-amino-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]-methylamino]propan-2-ylamino]propanoate (PubChem CID 155605804) has the molecular formula C32H60N4O15 and a molecular weight of 740.84 g/mol. Its IUPAC name is 2-methoxyethyl 3-[1-[[(2S,4R,5S)-5-[(2S,4S,5R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-2-[(3S,4R,6S)-5-amino-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]-methylamino]propan-2-ylamino]propanoate.

Molecular Properties

• Compound Name: 2-methoxyethyl 3-[1-[[(2S,4R,5S)-5-[(2S,4S,5R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-2-[(3S,4R,6S)-5-amino-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]-methylamino]propan-2-ylamino]propanoate
• PubChem CID: 155605804
• Molecular Formula: C32H60N4O15
• Molecular Weight: 740.84 g/mol
• Exact Mass: 740.41
• IUPAC Name: 2-methoxyethyl 3-[1-[[(2S,4R,5S)-5-[(2S,4S,5R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-2-[(3S,4R,6S)-5-amino-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]-methylamino]propan-2-ylamino]propanoate
• SMILES: COCCOC(=O)CCNC(C)CN(C)C1[C@H](O[C@@H]2C(CO)O[C@@H](C)C(N)[C@H]2O)OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](C)[C@H](O)C2NC(C)=O)[C@@H]1O
• InChI: InChI=1S/C32H60N4O15/c1-15(34-8-7-22(41)46-10-9-45-6)11-36(5)25-28(44)30(50-31-24(35-18(4)40)26(42)16(2)19(12-37)48-31)21(14-39)49-32(25)51-29-20(13-38)47-17(3)23(33)27(29)43/h15-17,19-21,23-32,34,37-39,42-44H,7-14,33H2,1-6H3,(H,35,40)/t15?,16-,17-,19?,20?,21?,23?,24?,25?,26-,27+,28+,29+,30+,31-,32-/m0/s1
• InChIKey: SYXWYRJFEHVZPG-DQXJSLQPSA-N
• XLogP: -4.62
• TPSA: 273.45 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	740.84
LogP ≤ 5	-4.62
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-[1-[[(2S,4R,5S)-5-[(2S,4S,5R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-2-[(3S,4R,6S)-5-amino-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]-methylamino]propan-2-ylamino]propanoate?

The IUPAC name of 2-methoxyethyl 3-[1-[[(2S,4R,5S)-5-[(2S,4S,5R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-2-[(3S,4R,6S)-5-amino-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]-methylamino]propan-2-ylamino]propanoate (CID 155605804) is 2-methoxyethyl 3-[1-[[(2S,4R,5S)-5-[(2S,4S,5R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-2-[(3S,4R,6S)-5-amino-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]-methylamino]propan-2-ylamino]propanoate.

What is the SMILES notation for 2-methoxyethyl 3-[1-[[(2S,4R,5S)-5-[(2S,4S,5R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-2-[(3S,4R,6S)-5-amino-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]-methylamino]propan-2-ylamino]propanoate?

The canonical SMILES for 2-methoxyethyl 3-[1-[[(2S,4R,5S)-5-[(2S,4S,5R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-2-[(3S,4R,6S)-5-amino-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]-methylamino]propan-2-ylamino]propanoate is COCCOC(=O)CCNC(C)CN(C)C1[C@H](O[C@@H]2C(CO)O[C@@H](C)C(N)[C@H]2O)OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](C)[C@H](O)C2NC(C)=O)[C@@H]1O.

What is the InChIKey of 2-methoxyethyl 3-[1-[[(2S,4R,5S)-5-[(2S,4S,5R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-2-[(3S,4R,6S)-5-amino-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]-methylamino]propan-2-ylamino]propanoate?

The InChIKey is SYXWYRJFEHVZPG-DQXJSLQPSA-N. The full InChI is InChI=1S/C32H60N4O15/c1-15(34-8-7-22(41)46-10-9-45-6)11-36(5)25-28(44)30(50-31-24(35-18(4)40)26(42)16(2)19(12-37)48-31)21(14-39)49-32(25)51-29-20(13-38)47-17(3)23(33)27(29)43/h15-17,19-21,23-32,34,37-39,42-44H,7-14,33H2,1-6H3,(H,35,40)/t15?,16-,17-,19?,20?,21?,23?,24?,25?,26-,27+,28+,29+,30+,31-,32-/m0/s1.

What are the key properties of 2-methoxyethyl 3-[1-[[(2S,4R,5S)-5-[(2S,4S,5R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-2-[(3S,4R,6S)-5-amino-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]-methylamino]propan-2-ylamino]propanoate?

2-methoxyethyl 3-[1-[[(2S,4R,5S)-5-[(2S,4S,5R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-2-[(3S,4R,6S)-5-amino-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]-methylamino]propan-2-ylamino]propanoate has a molecular weight of 740.84 g/mol, XLogP of -4.62, 18 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 3-[1-[[(2S,4R,5S)-5-[(2S,4S,5R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-2-[(3S,4R,6S)-5-amino-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]-methylamino]propan-2-ylamino]propanoate is sourced from PubChem (CID 155605804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).