2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid

C37H33IN2O9 — CID 70876885

IUPAC2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid
SMILESO=C(CCCc1ccc(I)cc1)NCCCCC(NC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)O
InChIInChI=1S/C37H33IN2O9/c38-23-10-7-21(8-11-23)4-3-6-33(43)39-17-2-1-5-30(35(45)46)40-34(44)22-9-14-27-26(18-22)36(47)49-37(27)28-15-12-24(41)19-31(28)48-32-20-25(42)13-16-29(32)37/h7-16,18-20,30,41-42H,1-6,17H2,(H,39,43)(H,40,44)(H,45,46)
InChIKeyOFSJPZMJFIILMS-UHFFFAOYSA-N
MW776.58 g/mol
LogP5.76
Rot. Bonds12

About 2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid

2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid (PubChem CID 70876885) has the molecular formula C37H33IN2O9 and a molecular weight of 776.58 g/mol. Its IUPAC name is 2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid.

Molecular Properties

Compound Name2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid
PubChem CID70876885
Molecular FormulaC37H33IN2O9
Molecular Weight776.58 g/mol
Exact Mass776.12
IUPAC Name2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid
SMILESO=C(CCCc1ccc(I)cc1)NCCCCC(NC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)O
InChIInChI=1S/C37H33IN2O9/c38-23-10-7-21(8-11-23)4-3-6-33(43)39-17-2-1-5-30(35(45)46)40-34(44)22-9-14-27-26(18-22)36(47)49-37(27)28-15-12-24(41)19-31(28)48-32-20-25(42)13-16-29(32)37/h7-16,18-20,30,41-42H,1-6,17H2,(H,39,43)(H,40,44)(H,45,46)
InChIKeyOFSJPZMJFIILMS-UHFFFAOYSA-N
XLogP5.76
TPSA171.49 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.58
LogP ≤ 55.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid?
The IUPAC name of 2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid (CID 70876885) is 2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid.
What is the SMILES notation for 2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid?
The canonical SMILES for 2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid is O=C(CCCc1ccc(I)cc1)NCCCCC(NC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)O.
What is the InChIKey of 2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid?
The InChIKey is OFSJPZMJFIILMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33IN2O9/c38-23-10-7-21(8-11-23)4-3-6-33(43)39-17-2-1-5-30(35(45)46)40-34(44)22-9-14-27-26(18-22)36(47)49-37(27)28-15-12-24(41)19-31(28)48-32-20-25(42)13-16-29(32)37/h7-16,18-20,30,41-42H,1-6,17H2,(H,39,43)(H,40,44)(H,45,46).
What are the key properties of 2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid?
2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid has a molecular weight of 776.58 g/mol, XLogP of 5.76, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid is sourced from PubChem (CID 70876885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).