5-[6-[[2-[2-[6-[[2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetyl]amino]hexylamino]-2-oxoethoxy]acetyl]amino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C51H51I3N4O12 — CID 20719620

IUPAC5-[6-[[2-[2-[6-[[2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetyl]amino]hexylamino]-2-oxoethoxy]acetyl]amino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(COCC(=O)NCCCCCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)NCCCCCCNC(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
InChIInChI=1S/C51H51I3N4O12/c52-39-27-34(12-16-42(39)61)69-49-40(53)21-30(22-41(49)54)23-45(62)55-17-5-1-2-6-18-56-46(63)28-68-29-47(64)57-19-7-3-4-8-20-58-50(65)31-9-13-35(38(24-31)51(66)67)48-36-14-10-32(59)25-43(36)70-44-26-33(60)11-15-37(44)48/h9-16,21-22,24-27,59,61H,1-8,17-20,23,28-29H2,(H,55,62)(H,56,63)(H,57,64)(H,58,65)(H,66,67)
InChIKeyLRGPJFGEEXEOHE-UHFFFAOYSA-N
MW1292.70 g/mol
LogP8.74
Rot. Bonds25

About 5-[6-[[2-[2-[6-[[2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetyl]amino]hexylamino]-2-oxoethoxy]acetyl]amino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[6-[[2-[2-[6-[[2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetyl]amino]hexylamino]-2-oxoethoxy]acetyl]amino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 20719620) has the molecular formula C51H51I3N4O12 and a molecular weight of 1292.70 g/mol. Its IUPAC name is 5-[6-[[2-[2-[6-[[2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetyl]amino]hexylamino]-2-oxoethoxy]acetyl]amino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[6-[[2-[2-[6-[[2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetyl]amino]hexylamino]-2-oxoethoxy]acetyl]amino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID20719620
Molecular FormulaC51H51I3N4O12
Molecular Weight1292.70 g/mol
Exact Mass1292.06
IUPAC Name5-[6-[[2-[2-[6-[[2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetyl]amino]hexylamino]-2-oxoethoxy]acetyl]amino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(COCC(=O)NCCCCCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)NCCCCCCNC(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
InChIInChI=1S/C51H51I3N4O12/c52-39-27-34(12-16-42(39)61)69-49-40(53)21-30(22-41(49)54)23-45(62)55-17-5-1-2-6-18-56-46(63)28-68-29-47(64)57-19-7-3-4-8-20-58-50(65)31-9-13-35(38(24-31)51(66)67)48-36-14-10-32(59)25-43(36)70-44-26-33(60)11-15-37(44)48/h9-16,21-22,24-27,59,61H,1-8,17-20,23,28-29H2,(H,55,62)(H,56,63)(H,57,64)(H,58,65)(H,66,67)
InChIKeyLRGPJFGEEXEOHE-UHFFFAOYSA-N
XLogP8.74
TPSA242.83 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001292.70
LogP ≤ 58.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 5-[6-[[2-[2-[6-[[2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetyl]amino]hexylamino]-2-oxoethoxy]acetyl]amino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[[2-[2-[6-[[2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetyl]amino]hexylamino]-2-oxoethoxy]acetyl]amino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[6-[[2-[2-[6-[[2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetyl]amino]hexylamino]-2-oxoethoxy]acetyl]amino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 20719620) is 5-[6-[[2-[2-[6-[[2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetyl]amino]hexylamino]-2-oxoethoxy]acetyl]amino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[6-[[2-[2-[6-[[2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetyl]amino]hexylamino]-2-oxoethoxy]acetyl]amino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[6-[[2-[2-[6-[[2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetyl]amino]hexylamino]-2-oxoethoxy]acetyl]amino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is O=C(COCC(=O)NCCCCCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)NCCCCCCNC(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1.
What is the InChIKey of 5-[6-[[2-[2-[6-[[2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetyl]amino]hexylamino]-2-oxoethoxy]acetyl]amino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is LRGPJFGEEXEOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H51I3N4O12/c52-39-27-34(12-16-42(39)61)69-49-40(53)21-30(22-41(49)54)23-45(62)55-17-5-1-2-6-18-56-46(63)28-68-29-47(64)57-19-7-3-4-8-20-58-50(65)31-9-13-35(38(24-31)51(66)67)48-36-14-10-32(59)25-43(36)70-44-26-33(60)11-15-37(44)48/h9-16,21-22,24-27,59,61H,1-8,17-20,23,28-29H2,(H,55,62)(H,56,63)(H,57,64)(H,58,65)(H,66,67).
What are the key properties of 5-[6-[[2-[2-[6-[[2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetyl]amino]hexylamino]-2-oxoethoxy]acetyl]amino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-[6-[[2-[2-[6-[[2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetyl]amino]hexylamino]-2-oxoethoxy]acetyl]amino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 1292.70 g/mol, XLogP of 8.74, 25 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[2-[2-[6-[[2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetyl]amino]hexylamino]-2-oxoethoxy]acetyl]amino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 20719620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).