(2S)-2-amino-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexanoyl iodide

C27H23IN2O7 — CID 88883607

About (2S)-2-amino-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexanoyl iodide

(2S)-2-amino-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexanoyl iodide (PubChem CID 88883607) has the molecular formula C27H23IN2O7 and a molecular weight of 614.39 g/mol. Its IUPAC name is (2S)-2-amino-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexanoyl iodide.

Molecular Properties

• Compound Name: (2S)-2-amino-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexanoyl iodide
• PubChem CID: 88883607
• Molecular Formula: C27H23IN2O7
• Molecular Weight: 614.39 g/mol
• Exact Mass: 614.05
• IUPAC Name: (2S)-2-amino-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexanoyl iodide
• SMILES: N[C@@H](CCCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)I
• InChI: InChI=1S/C27H23IN2O7/c28-24(33)21(29)3-1-2-10-30-25(34)14-4-7-18-17(11-14)26(35)37-27(18)19-8-5-15(31)12-22(19)36-23-13-16(32)6-9-20(23)27/h4-9,11-13,21,31-32H,1-3,10,29H2,(H,30,34)/t21-/m0/s1
• InChIKey: WKXCHTIBIDVHTL-NRFANRHFSA-N
• XLogP: 3.85
• TPSA: 148.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.39
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexanoyl iodide?

The IUPAC name of (2S)-2-amino-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexanoyl iodide (CID 88883607) is (2S)-2-amino-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexanoyl iodide.

What is the SMILES notation for (2S)-2-amino-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexanoyl iodide?

The canonical SMILES for (2S)-2-amino-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexanoyl iodide is N[C@@H](CCCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)I.

What is the InChIKey of (2S)-2-amino-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexanoyl iodide?

The InChIKey is WKXCHTIBIDVHTL-NRFANRHFSA-N. The full InChI is InChI=1S/C27H23IN2O7/c28-24(33)21(29)3-1-2-10-30-25(34)14-4-7-18-17(11-14)26(35)37-27(18)19-8-5-15(31)12-22(19)36-23-13-16(32)6-9-20(23)27/h4-9,11-13,21,31-32H,1-3,10,29H2,(H,30,34)/t21-/m0/s1.

What are the key properties of (2S)-2-amino-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexanoyl iodide?

(2S)-2-amino-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexanoyl iodide has a molecular weight of 614.39 g/mol, XLogP of 3.85, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexanoyl iodide is sourced from PubChem (CID 88883607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).