3-[2-[3-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]-3-oxopropoxy]ethoxy]-N-[2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]propanamide

C35H64N4O21 — CID 164936202

About 3-[2-[3-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]-3-oxopropoxy]ethoxy]-N-[2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]propanamide

3-[2-[3-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]-3-oxopropoxy]ethoxy]-N-[2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]propanamide (PubChem CID 164936202) has the molecular formula C35H64N4O21 and a molecular weight of 876.90 g/mol. Its IUPAC name is 3-[2-[3-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]-3-oxopropoxy]ethoxy]-N-[2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]propanamide.

Molecular Properties

• Compound Name: 3-[2-[3-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]-3-oxopropoxy]ethoxy]-N-[2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]propanamide
• PubChem CID: 164936202
• Molecular Formula: C35H64N4O21
• Molecular Weight: 876.90 g/mol
• Exact Mass: 876.41
• IUPAC Name: 3-[2-[3-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]-3-oxopropoxy]ethoxy]-N-[2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]propanamide
• SMILES: CC(=O)[C@H](CCCCN)NNC(=O)CCOCCOCCC(=O)NCCO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
• InChI: InChI=1S/C35H64N4O21/c1-17(42)18(4-2-3-7-36)38-39-23(44)6-10-54-13-12-53-9-5-22(43)37-8-11-55-34-31(52)32(60-35-30(51)28(49)25(46)20(15-41)58-35)26(47)21(59-34)16-56-33-29(50)27(48)24(45)19(14-40)57-33/h18-21,24-35,38,40-41,45-52H,2-16,36H2,1H3,(H,37,43)(H,39,44)/t18-,19+,20+,21+,24+,25+,26+,27-,28-,29-,30-,31-,32-,33-,34+,35+/m0/s1
• InChIKey: SOECDIHWXSFDCG-ZDGXJBIWSA-N
• XLogP: -7.91
• TPSA: 389.46 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 23
• Rotatable Bonds: 27
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.90
LogP ≤ 5	-7.91
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]-3-oxopropoxy]ethoxy]-N-[2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]propanamide?

The IUPAC name of 3-[2-[3-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]-3-oxopropoxy]ethoxy]-N-[2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]propanamide (CID 164936202) is 3-[2-[3-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]-3-oxopropoxy]ethoxy]-N-[2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]propanamide.

What is the SMILES notation for 3-[2-[3-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]-3-oxopropoxy]ethoxy]-N-[2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]propanamide?

The canonical SMILES for 3-[2-[3-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]-3-oxopropoxy]ethoxy]-N-[2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]propanamide is CC(=O)[C@H](CCCCN)NNC(=O)CCOCCOCCC(=O)NCCO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O.

What is the InChIKey of 3-[2-[3-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]-3-oxopropoxy]ethoxy]-N-[2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]propanamide?

The InChIKey is SOECDIHWXSFDCG-ZDGXJBIWSA-N. The full InChI is InChI=1S/C35H64N4O21/c1-17(42)18(4-2-3-7-36)38-39-23(44)6-10-54-13-12-53-9-5-22(43)37-8-11-55-34-31(52)32(60-35-30(51)28(49)25(46)20(15-41)58-35)26(47)21(59-34)16-56-33-29(50)27(48)24(45)19(14-40)57-33/h18-21,24-35,38,40-41,45-52H,2-16,36H2,1H3,(H,37,43)(H,39,44)/t18-,19+,20+,21+,24+,25+,26+,27-,28-,29-,30-,31-,32-,33-,34+,35+/m0/s1.

What are the key properties of 3-[2-[3-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]-3-oxopropoxy]ethoxy]-N-[2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]propanamide?

3-[2-[3-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]-3-oxopropoxy]ethoxy]-N-[2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]propanamide has a molecular weight of 876.90 g/mol, XLogP of -7.91, 27 rotatable bonds, 14 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]-3-oxopropoxy]ethoxy]-N-[2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]propanamide is sourced from PubChem (CID 164936202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).