N-[[(2R,3R,4S,5R,6R)-6-(2-aminoethoxy)-3,4,5-trihydroxyoxan-2-yl]methyl]-N-[3-oxo-3-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]propyl]-4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]benzamide

C33H53N3O18 — CID 11735395

About N-[[(2R,3R,4S,5R,6R)-6-(2-aminoethoxy)-3,4,5-trihydroxyoxan-2-yl]methyl]-N-[3-oxo-3-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]propyl]-4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]benzamide

N-[[(2R,3R,4S,5R,6R)-6-(2-aminoethoxy)-3,4,5-trihydroxyoxan-2-yl]methyl]-N-[3-oxo-3-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]propyl]-4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]benzamide (PubChem CID 11735395) has the molecular formula C33H53N3O18 and a molecular weight of 779.79 g/mol. Its IUPAC name is N-[[(2R,3R,4S,5R,6R)-6-(2-aminoethoxy)-3,4,5-trihydroxyoxan-2-yl]methyl]-N-[3-oxo-3-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]propyl]-4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]benzamide.

Molecular Properties

• Compound Name: N-[[(2R,3R,4S,5R,6R)-6-(2-aminoethoxy)-3,4,5-trihydroxyoxan-2-yl]methyl]-N-[3-oxo-3-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]propyl]-4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]benzamide
• PubChem CID: 11735395
• Molecular Formula: C33H53N3O18
• Molecular Weight: 779.79 g/mol
• Exact Mass: 779.33
• IUPAC Name: N-[[(2R,3R,4S,5R,6R)-6-(2-aminoethoxy)-3,4,5-trihydroxyoxan-2-yl]methyl]-N-[3-oxo-3-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]propyl]-4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]benzamide
• SMILES: C[C@@H]1O[C@@H](OCCNC(=O)CCN(C[C@H]2O[C@@H](OCCN)[C@H](O)[C@@H](O)[C@H]2O)C(=O)c2ccc(CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C33H53N3O18/c1-15-21(39)24(42)27(45)31(52-15)50-11-8-35-20(38)6-9-36(12-18-22(40)25(43)28(46)32(53-18)49-10-7-34)30(48)17-4-2-16(3-5-17)14-51-33-29(47)26(44)23(41)19(13-37)54-33/h2-5,15,18-19,21-29,31-33,37,39-47H,6-14,34H2,1H3,(H,35,38)/t15-,18+,19+,21+,22-,23+,24+,25-,26-,27-,28+,29-,31+,32+,33-/m0/s1
• InChIKey: SZEJAQVKEMUYPR-WDJAIQJWSA-N
• XLogP: -6.42
• TPSA: 333.11 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	779.79
LogP ≤ 5	-6.42
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4S,5R,6R)-6-(2-aminoethoxy)-3,4,5-trihydroxyoxan-2-yl]methyl]-N-[3-oxo-3-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]propyl]-4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]benzamide?

The IUPAC name of N-[[(2R,3R,4S,5R,6R)-6-(2-aminoethoxy)-3,4,5-trihydroxyoxan-2-yl]methyl]-N-[3-oxo-3-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]propyl]-4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]benzamide (CID 11735395) is N-[[(2R,3R,4S,5R,6R)-6-(2-aminoethoxy)-3,4,5-trihydroxyoxan-2-yl]methyl]-N-[3-oxo-3-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]propyl]-4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]benzamide.

What is the SMILES notation for N-[[(2R,3R,4S,5R,6R)-6-(2-aminoethoxy)-3,4,5-trihydroxyoxan-2-yl]methyl]-N-[3-oxo-3-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]propyl]-4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]benzamide?

The canonical SMILES for N-[[(2R,3R,4S,5R,6R)-6-(2-aminoethoxy)-3,4,5-trihydroxyoxan-2-yl]methyl]-N-[3-oxo-3-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]propyl]-4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]benzamide is C[C@@H]1O[C@@H](OCCNC(=O)CCN(C[C@H]2O[C@@H](OCCN)[C@H](O)[C@@H](O)[C@H]2O)C(=O)c2ccc(CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of N-[[(2R,3R,4S,5R,6R)-6-(2-aminoethoxy)-3,4,5-trihydroxyoxan-2-yl]methyl]-N-[3-oxo-3-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]propyl]-4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]benzamide?

The InChIKey is SZEJAQVKEMUYPR-WDJAIQJWSA-N. The full InChI is InChI=1S/C33H53N3O18/c1-15-21(39)24(42)27(45)31(52-15)50-11-8-35-20(38)6-9-36(12-18-22(40)25(43)28(46)32(53-18)49-10-7-34)30(48)17-4-2-16(3-5-17)14-51-33-29(47)26(44)23(41)19(13-37)54-33/h2-5,15,18-19,21-29,31-33,37,39-47H,6-14,34H2,1H3,(H,35,38)/t15-,18+,19+,21+,22-,23+,24+,25-,26-,27-,28+,29-,31+,32+,33-/m0/s1.

What are the key properties of N-[[(2R,3R,4S,5R,6R)-6-(2-aminoethoxy)-3,4,5-trihydroxyoxan-2-yl]methyl]-N-[3-oxo-3-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]propyl]-4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]benzamide?

N-[[(2R,3R,4S,5R,6R)-6-(2-aminoethoxy)-3,4,5-trihydroxyoxan-2-yl]methyl]-N-[3-oxo-3-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]propyl]-4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]benzamide has a molecular weight of 779.79 g/mol, XLogP of -6.42, 17 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,3R,4S,5R,6R)-6-(2-aminoethoxy)-3,4,5-trihydroxyoxan-2-yl]methyl]-N-[3-oxo-3-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]propyl]-4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]benzamide is sourced from PubChem (CID 11735395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).