(2,5-dihydroxypyrrol-1-yl) 4-oxo-4-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]butanoate

C16H24N2O10 — CID 123337702

About (2,5-dihydroxypyrrol-1-yl) 4-oxo-4-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]butanoate

(2,5-dihydroxypyrrol-1-yl) 4-oxo-4-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]butanoate (PubChem CID 123337702) has the molecular formula C16H24N2O10 and a molecular weight of 404.37 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-oxo-4-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]butanoate.

Molecular Properties

• Compound Name: (2,5-dihydroxypyrrol-1-yl) 4-oxo-4-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]butanoate
• PubChem CID: 123337702
• Molecular Formula: C16H24N2O10
• Molecular Weight: 404.37 g/mol
• Exact Mass: 404.14
• IUPAC Name: (2,5-dihydroxypyrrol-1-yl) 4-oxo-4-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]butanoate
• SMILES: C[C@@H]1O[C@@H](OCCNC(=O)CCC(=O)On2c(O)ccc2O)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C16H24N2O10/c1-8-13(23)14(24)15(25)16(27-8)26-7-6-17-9(19)2-5-12(22)28-18-10(20)3-4-11(18)21/h3-4,8,13-16,20-21,23-25H,2,5-7H2,1H3,(H,17,19)/t8-,13+,14+,15-,16+/m0/s1
• InChIKey: CCPHTBXDNLQILA-NXPHAWEXSA-N
• XLogP: -2.40
• TPSA: 179.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	404.37
LogP ≤ 5	-2.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-oxo-4-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]butanoate?

The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-oxo-4-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]butanoate (CID 123337702) is (2,5-dihydroxypyrrol-1-yl) 4-oxo-4-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]butanoate.

What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-oxo-4-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]butanoate?

The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-oxo-4-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]butanoate is C[C@@H]1O[C@@H](OCCNC(=O)CCC(=O)On2c(O)ccc2O)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-oxo-4-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]butanoate?

The InChIKey is CCPHTBXDNLQILA-NXPHAWEXSA-N. The full InChI is InChI=1S/C16H24N2O10/c1-8-13(23)14(24)15(25)16(27-8)26-7-6-17-9(19)2-5-12(22)28-18-10(20)3-4-11(18)21/h3-4,8,13-16,20-21,23-25H,2,5-7H2,1H3,(H,17,19)/t8-,13+,14+,15-,16+/m0/s1.

What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-oxo-4-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]butanoate?

(2,5-dihydroxypyrrol-1-yl) 4-oxo-4-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]butanoate has a molecular weight of 404.37 g/mol, XLogP of -2.40, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dihydroxypyrrol-1-yl) 4-oxo-4-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]butanoate is sourced from PubChem (CID 123337702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).