2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate

C27H25I3N3O12-5 — CID 23386432

IUPAC2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate
SMILESO=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])C(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)[O-])CC(=O)[O-]
InChIInChI=1S/C27H30I3N3O12/c28-17-10-16(1-2-21(17)34)45-26-18(29)7-15(8-19(26)30)9-20(27(43)44)33(5-3-31(11-22(35)36)12-23(37)38)6-4-32(13-24(39)40)14-25(41)42/h1-2,7-8,10,20,34H,3-6,9,11-14H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)/p-5
InChIKeyZAAUBBBHLZBCIJ-UHFFFAOYSA-I
MW964.22 g/mol
LogP-4.44
Rot. Bonds20

About 2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate

2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate (PubChem CID 23386432) has the molecular formula C27H25I3N3O12-5 and a molecular weight of 964.22 g/mol. Its IUPAC name is 2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate.

Molecular Properties

Compound Name2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate
PubChem CID23386432
Molecular FormulaC27H25I3N3O12-5
Molecular Weight964.22 g/mol
Exact Mass963.86
IUPAC Name2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate
SMILESO=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])C(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)[O-])CC(=O)[O-]
InChIInChI=1S/C27H30I3N3O12/c28-17-10-16(1-2-21(17)34)45-26-18(29)7-15(8-19(26)30)9-20(27(43)44)33(5-3-31(11-22(35)36)12-23(37)38)6-4-32(13-24(39)40)14-25(41)42/h1-2,7-8,10,20,34H,3-6,9,11-14H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)/p-5
InChIKeyZAAUBBBHLZBCIJ-UHFFFAOYSA-I
XLogP-4.44
TPSA239.83 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.22
LogP ≤ 5-4.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate?
The IUPAC name of 2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate (CID 23386432) is 2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate.
What is the SMILES notation for 2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate?
The canonical SMILES for 2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate is O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])C(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)[O-])CC(=O)[O-].
What is the InChIKey of 2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate?
The InChIKey is ZAAUBBBHLZBCIJ-UHFFFAOYSA-I. The full InChI is InChI=1S/C27H30I3N3O12/c28-17-10-16(1-2-21(17)34)45-26-18(29)7-15(8-19(26)30)9-20(27(43)44)33(5-3-31(11-22(35)36)12-23(37)38)6-4-32(13-24(39)40)14-25(41)42/h1-2,7-8,10,20,34H,3-6,9,11-14H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)/p-5.
What are the key properties of 2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate?
2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate has a molecular weight of 964.22 g/mol, XLogP of -4.44, 20 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate is sourced from PubChem (CID 23386432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).