4-oxo-4-[2-[[(2R,3S,4R)-2,3,4,6-tetraacetyloxyhexanoyl]amino]ethyl-[2-[[(3R,5S)-3,5,6-triacetyloxyhexanoyl]amino]ethyl]amino]butanoic acid

C34H51N3O19 — CID 89190216

About 4-oxo-4-[2-[[(2R,3S,4R)-2,3,4,6-tetraacetyloxyhexanoyl]amino]ethyl-[2-[[(3R,5S)-3,5,6-triacetyloxyhexanoyl]amino]ethyl]amino]butanoic acid

4-oxo-4-[2-[[(2R,3S,4R)-2,3,4,6-tetraacetyloxyhexanoyl]amino]ethyl-[2-[[(3R,5S)-3,5,6-triacetyloxyhexanoyl]amino]ethyl]amino]butanoic acid (PubChem CID 89190216) has the molecular formula C34H51N3O19 and a molecular weight of 805.78 g/mol. Its IUPAC name is 4-oxo-4-[2-[[(2R,3S,4R)-2,3,4,6-tetraacetyloxyhexanoyl]amino]ethyl-[2-[[(3R,5S)-3,5,6-triacetyloxyhexanoyl]amino]ethyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-oxo-4-[2-[[(2R,3S,4R)-2,3,4,6-tetraacetyloxyhexanoyl]amino]ethyl-[2-[[(3R,5S)-3,5,6-triacetyloxyhexanoyl]amino]ethyl]amino]butanoic acid
• PubChem CID: 89190216
• Molecular Formula: C34H51N3O19
• Molecular Weight: 805.78 g/mol
• Exact Mass: 805.31
• IUPAC Name: 4-oxo-4-[2-[[(2R,3S,4R)-2,3,4,6-tetraacetyloxyhexanoyl]amino]ethyl-[2-[[(3R,5S)-3,5,6-triacetyloxyhexanoyl]amino]ethyl]amino]butanoic acid
• SMILES: CC(=O)OCC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)NCCN(CCNC(=O)C[C@@H](C[C@@H](COC(C)=O)OC(C)=O)OC(C)=O)C(=O)CCC(=O)O
• InChI: InChI=1S/C34H51N3O19/c1-19(38)50-15-10-28(54-23(5)42)32(55-24(6)43)33(56-25(7)44)34(49)36-12-14-37(30(46)8-9-31(47)48)13-11-35-29(45)17-26(52-21(3)40)16-27(53-22(4)41)18-51-20(2)39/h26-28,32-33H,8-18H2,1-7H3,(H,35,45)(H,36,49)(H,47,48)/t26-,27+,28-,32+,33-/m1/s1
• InChIKey: UCSMRJRQEUGVBQ-LGFWFABXSA-N
• XLogP: -1.13
• TPSA: 299.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.78
LogP ≤ 5	-1.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[2-[[(2R,3S,4R)-2,3,4,6-tetraacetyloxyhexanoyl]amino]ethyl-[2-[[(3R,5S)-3,5,6-triacetyloxyhexanoyl]amino]ethyl]amino]butanoic acid?

The IUPAC name of 4-oxo-4-[2-[[(2R,3S,4R)-2,3,4,6-tetraacetyloxyhexanoyl]amino]ethyl-[2-[[(3R,5S)-3,5,6-triacetyloxyhexanoyl]amino]ethyl]amino]butanoic acid (CID 89190216) is 4-oxo-4-[2-[[(2R,3S,4R)-2,3,4,6-tetraacetyloxyhexanoyl]amino]ethyl-[2-[[(3R,5S)-3,5,6-triacetyloxyhexanoyl]amino]ethyl]amino]butanoic acid.

What is the SMILES notation for 4-oxo-4-[2-[[(2R,3S,4R)-2,3,4,6-tetraacetyloxyhexanoyl]amino]ethyl-[2-[[(3R,5S)-3,5,6-triacetyloxyhexanoyl]amino]ethyl]amino]butanoic acid?

The canonical SMILES for 4-oxo-4-[2-[[(2R,3S,4R)-2,3,4,6-tetraacetyloxyhexanoyl]amino]ethyl-[2-[[(3R,5S)-3,5,6-triacetyloxyhexanoyl]amino]ethyl]amino]butanoic acid is CC(=O)OCC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)NCCN(CCNC(=O)C[C@@H](C[C@@H](COC(C)=O)OC(C)=O)OC(C)=O)C(=O)CCC(=O)O.

What is the InChIKey of 4-oxo-4-[2-[[(2R,3S,4R)-2,3,4,6-tetraacetyloxyhexanoyl]amino]ethyl-[2-[[(3R,5S)-3,5,6-triacetyloxyhexanoyl]amino]ethyl]amino]butanoic acid?

The InChIKey is UCSMRJRQEUGVBQ-LGFWFABXSA-N. The full InChI is InChI=1S/C34H51N3O19/c1-19(38)50-15-10-28(54-23(5)42)32(55-24(6)43)33(56-25(7)44)34(49)36-12-14-37(30(46)8-9-31(47)48)13-11-35-29(45)17-26(52-21(3)40)16-27(53-22(4)41)18-51-20(2)39/h26-28,32-33H,8-18H2,1-7H3,(H,35,45)(H,36,49)(H,47,48)/t26-,27+,28-,32+,33-/m1/s1.

What are the key properties of 4-oxo-4-[2-[[(2R,3S,4R)-2,3,4,6-tetraacetyloxyhexanoyl]amino]ethyl-[2-[[(3R,5S)-3,5,6-triacetyloxyhexanoyl]amino]ethyl]amino]butanoic acid?

4-oxo-4-[2-[[(2R,3S,4R)-2,3,4,6-tetraacetyloxyhexanoyl]amino]ethyl-[2-[[(3R,5S)-3,5,6-triacetyloxyhexanoyl]amino]ethyl]amino]butanoic acid has a molecular weight of 805.78 g/mol, XLogP of -1.13, 26 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-oxo-4-[2-[[(2R,3S,4R)-2,3,4,6-tetraacetyloxyhexanoyl]amino]ethyl-[2-[[(3R,5S)-3,5,6-triacetyloxyhexanoyl]amino]ethyl]amino]butanoic acid is sourced from PubChem (CID 89190216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).