3-[2-[8-sulfo-3,6-bis(trioxidanylsulfanyl)pyren-1-yl]oxyethoxyamino]cyclopentane-1-carboxylic acid

C24H23NO13S3 — CID 59660499

IUPAC3-[2-[8-sulfo-3,6-bis(trioxidanylsulfanyl)pyren-1-yl]oxyethoxyamino]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCC(NOCCOc2cc(SOOO)c3ccc4c(SOOO)cc(S(=O)(=O)O)c5ccc2c3c45)C1
InChIInChI=1S/C24H23NO13S3/c26-24(27)12-1-2-13(9-12)25-34-8-7-33-18-10-19(39-37-35-28)15-4-5-16-20(40-38-36-29)11-21(41(30,31)32)17-6-3-14(18)22(15)23(16)17/h3-6,10-13,25,28-29H,1-2,7-9H2,(H,26,27)(H,30,31,32)
InChIKeyTWSFKHZQYALUNF-UHFFFAOYSA-N
MW629.64 g/mol
LogP4.84
Rot. Bonds14

About 3-[2-[8-sulfo-3,6-bis(trioxidanylsulfanyl)pyren-1-yl]oxyethoxyamino]cyclopentane-1-carboxylic acid

3-[2-[8-sulfo-3,6-bis(trioxidanylsulfanyl)pyren-1-yl]oxyethoxyamino]cyclopentane-1-carboxylic acid (PubChem CID 59660499) has the molecular formula C24H23NO13S3 and a molecular weight of 629.64 g/mol. Its IUPAC name is 3-[2-[8-sulfo-3,6-bis(trioxidanylsulfanyl)pyren-1-yl]oxyethoxyamino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[8-sulfo-3,6-bis(trioxidanylsulfanyl)pyren-1-yl]oxyethoxyamino]cyclopentane-1-carboxylic acid
PubChem CID59660499
Molecular FormulaC24H23NO13S3
Molecular Weight629.64 g/mol
Exact Mass629.03
IUPAC Name3-[2-[8-sulfo-3,6-bis(trioxidanylsulfanyl)pyren-1-yl]oxyethoxyamino]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCC(NOCCOc2cc(SOOO)c3ccc4c(SOOO)cc(S(=O)(=O)O)c5ccc2c3c45)C1
InChIInChI=1S/C24H23NO13S3/c26-24(27)12-1-2-13(9-12)25-34-8-7-33-18-10-19(39-37-35-28)15-4-5-16-20(40-38-36-29)11-21(41(30,31)32)17-6-3-14(18)22(15)23(16)17/h3-6,10-13,25,28-29H,1-2,7-9H2,(H,26,27)(H,30,31,32)
InChIKeyTWSFKHZQYALUNF-UHFFFAOYSA-N
XLogP4.84
TPSA199.54 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.64
LogP ≤ 54.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[2-[8-sulfo-3,6-bis(trioxidanylsulfanyl)pyren-1-yl]oxyethoxyamino]cyclopentane-1-carboxylic 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 3-[2-[8-sulfo-3,6-bis(trioxidanylsulfanyl)pyren-1-yl]oxyethoxyamino]cyclopentane-1-carboxylic acid?
The IUPAC name of 3-[2-[8-sulfo-3,6-bis(trioxidanylsulfanyl)pyren-1-yl]oxyethoxyamino]cyclopentane-1-carboxylic acid (CID 59660499) is 3-[2-[8-sulfo-3,6-bis(trioxidanylsulfanyl)pyren-1-yl]oxyethoxyamino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-[2-[8-sulfo-3,6-bis(trioxidanylsulfanyl)pyren-1-yl]oxyethoxyamino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[2-[8-sulfo-3,6-bis(trioxidanylsulfanyl)pyren-1-yl]oxyethoxyamino]cyclopentane-1-carboxylic acid is O=C(O)C1CCC(NOCCOc2cc(SOOO)c3ccc4c(SOOO)cc(S(=O)(=O)O)c5ccc2c3c45)C1.
What is the InChIKey of 3-[2-[8-sulfo-3,6-bis(trioxidanylsulfanyl)pyren-1-yl]oxyethoxyamino]cyclopentane-1-carboxylic acid?
The InChIKey is TWSFKHZQYALUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO13S3/c26-24(27)12-1-2-13(9-12)25-34-8-7-33-18-10-19(39-37-35-28)15-4-5-16-20(40-38-36-29)11-21(41(30,31)32)17-6-3-14(18)22(15)23(16)17/h3-6,10-13,25,28-29H,1-2,7-9H2,(H,26,27)(H,30,31,32).
What are the key properties of 3-[2-[8-sulfo-3,6-bis(trioxidanylsulfanyl)pyren-1-yl]oxyethoxyamino]cyclopentane-1-carboxylic acid?
3-[2-[8-sulfo-3,6-bis(trioxidanylsulfanyl)pyren-1-yl]oxyethoxyamino]cyclopentane-1-carboxylic acid has a molecular weight of 629.64 g/mol, XLogP of 4.84, 14 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[8-sulfo-3,6-bis(trioxidanylsulfanyl)pyren-1-yl]oxyethoxyamino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 59660499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).