5-[2-[[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]-2-phosphonoacetyl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C34H31N4O15PS — CID 89146336

IUPAC5-[2-[[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]-2-phosphonoacetyl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(CSCCC(=O)ON1C(=O)CCC1=O)NC(C(=O)NCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)P(=O)(O)O
InChIInChI=1S/C34H31N4O15PS/c39-18-2-5-21-24(14-18)52-25-15-19(40)3-6-22(25)30(21)20-4-1-17(13-23(20)34(47)48)31(45)35-10-11-36-32(46)33(54(49,50)51)37-26(41)16-55-12-9-29(44)53-38-27(42)7-8-28(38)43/h1-6,13-15,33,39H,7-12,16H2,(H,35,45)(H,36,46)(H,37,41)(H,47,48)(H2,49,50,51)
InChIKeyHSXMENBOLNSJMA-UHFFFAOYSA-N
MW798.68 g/mol
LogP1.17
Rot. Bonds15

About 5-[2-[[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]-2-phosphonoacetyl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[2-[[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]-2-phosphonoacetyl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 89146336) has the molecular formula C34H31N4O15PS and a molecular weight of 798.68 g/mol. Its IUPAC name is 5-[2-[[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]-2-phosphonoacetyl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[2-[[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]-2-phosphonoacetyl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID89146336
Molecular FormulaC34H31N4O15PS
Molecular Weight798.68 g/mol
Exact Mass798.12
IUPAC Name5-[2-[[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]-2-phosphonoacetyl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(CSCCC(=O)ON1C(=O)CCC1=O)NC(C(=O)NCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)P(=O)(O)O
InChIInChI=1S/C34H31N4O15PS/c39-18-2-5-21-24(14-18)52-25-15-19(40)3-6-22(25)30(21)20-4-1-17(13-23(20)34(47)48)31(45)35-10-11-36-32(46)33(54(49,50)51)37-26(41)16-55-12-9-29(44)53-38-27(42)7-8-28(38)43/h1-6,13-15,33,39H,7-12,16H2,(H,35,45)(H,36,46)(H,37,41)(H,47,48)(H2,49,50,51)
InChIKeyHSXMENBOLNSJMA-UHFFFAOYSA-N
XLogP1.17
TPSA296.25 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.68
LogP ≤ 51.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 5-[2-[[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]-2-phosphonoacetyl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic 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 5-[2-[[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]-2-phosphonoacetyl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[2-[[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]-2-phosphonoacetyl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 89146336) is 5-[2-[[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]-2-phosphonoacetyl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[2-[[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]-2-phosphonoacetyl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[2-[[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]-2-phosphonoacetyl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is O=C(CSCCC(=O)ON1C(=O)CCC1=O)NC(C(=O)NCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)P(=O)(O)O.
What is the InChIKey of 5-[2-[[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]-2-phosphonoacetyl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is HSXMENBOLNSJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N4O15PS/c39-18-2-5-21-24(14-18)52-25-15-19(40)3-6-22(25)30(21)20-4-1-17(13-23(20)34(47)48)31(45)35-10-11-36-32(46)33(54(49,50)51)37-26(41)16-55-12-9-29(44)53-38-27(42)7-8-28(38)43/h1-6,13-15,33,39H,7-12,16H2,(H,35,45)(H,36,46)(H,37,41)(H,47,48)(H2,49,50,51).
What are the key properties of 5-[2-[[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]-2-phosphonoacetyl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-[2-[[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]-2-phosphonoacetyl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 798.68 g/mol, XLogP of 1.17, 15 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]-2-phosphonoacetyl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 89146336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).