4-[13-(3-carboxy-2-hydroxypropyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-hydroxybutanoic acid

C22H18N2O10 — CID 25120032

IUPAC4-[13-(3-carboxy-2-hydroxypropyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-hydroxybutanoic acid
SMILESO=C(O)CC(O)CN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CC(O)CC(=O)O)C3=O
InChIInChI=1S/C22H18N2O10/c25-9(5-15(27)28)7-23-19(31)11-1-2-12-18-14(4-3-13(17(11)18)21(23)33)22(34)24(20(12)32)8-10(26)6-16(29)30/h1-4,9-10,25-26H,5-8H2,(H,27,28)(H,29,30)
InChIKeyRWJVTGPRDCVJNR-UHFFFAOYSA-N
MW470.39 g/mol
LogP-0.30
Rot. Bonds8

About 4-[13-(3-carboxy-2-hydroxypropyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-hydroxybutanoic acid

4-[13-(3-carboxy-2-hydroxypropyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-hydroxybutanoic acid (PubChem CID 25120032) has the molecular formula C22H18N2O10 and a molecular weight of 470.39 g/mol. Its IUPAC name is 4-[13-(3-carboxy-2-hydroxypropyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[13-(3-carboxy-2-hydroxypropyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-hydroxybutanoic acid
PubChem CID25120032
Molecular FormulaC22H18N2O10
Molecular Weight470.39 g/mol
Exact Mass470.10
IUPAC Name4-[13-(3-carboxy-2-hydroxypropyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-hydroxybutanoic acid
SMILESO=C(O)CC(O)CN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CC(O)CC(=O)O)C3=O
InChIInChI=1S/C22H18N2O10/c25-9(5-15(27)28)7-23-19(31)11-1-2-12-18-14(4-3-13(17(11)18)21(23)33)22(34)24(20(12)32)8-10(26)6-16(29)30/h1-4,9-10,25-26H,5-8H2,(H,27,28)(H,29,30)
InChIKeyRWJVTGPRDCVJNR-UHFFFAOYSA-N
XLogP-0.30
TPSA189.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.39
LogP ≤ 5-0.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[13-(3-carboxy-2-hydroxypropyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-hydroxybutanoic acid 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 4-[13-(3-carboxy-2-hydroxypropyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-hydroxybutanoic acid?
The IUPAC name of 4-[13-(3-carboxy-2-hydroxypropyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-hydroxybutanoic acid (CID 25120032) is 4-[13-(3-carboxy-2-hydroxypropyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-hydroxybutanoic acid.
What is the SMILES notation for 4-[13-(3-carboxy-2-hydroxypropyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-hydroxybutanoic acid?
The canonical SMILES for 4-[13-(3-carboxy-2-hydroxypropyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-hydroxybutanoic acid is O=C(O)CC(O)CN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CC(O)CC(=O)O)C3=O.
What is the InChIKey of 4-[13-(3-carboxy-2-hydroxypropyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-hydroxybutanoic acid?
The InChIKey is RWJVTGPRDCVJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O10/c25-9(5-15(27)28)7-23-19(31)11-1-2-12-18-14(4-3-13(17(11)18)21(23)33)22(34)24(20(12)32)8-10(26)6-16(29)30/h1-4,9-10,25-26H,5-8H2,(H,27,28)(H,29,30).
What are the key properties of 4-[13-(3-carboxy-2-hydroxypropyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-hydroxybutanoic acid?
4-[13-(3-carboxy-2-hydroxypropyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-hydroxybutanoic acid has a molecular weight of 470.39 g/mol, XLogP of -0.30, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[13-(3-carboxy-2-hydroxypropyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-hydroxybutanoic acid is sourced from PubChem (CID 25120032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).