3-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]ethynyl]pyrrolo[3,2-b]pyrrol-5-yl]-1-methylsulfonylazetidine-3-carboxylic acid

C26H22ClN5O7S — CID 71266920

IUPAC3-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]ethynyl]pyrrolo[3,2-b]pyrrol-5-yl]-1-methylsulfonylazetidine-3-carboxylic acid
SMILESCc1onc(C#CC2=CC3=NC(C4(C(=O)O)CN(S(C)(=O)=O)C4)=CC3=N2)c1NC(=O)OC(C)c1ccccc1Cl
InChIInChI=1S/C26H22ClN5O7S/c1-14(17-6-4-5-7-18(17)27)38-25(35)30-23-15(2)39-31-19(23)9-8-16-10-20-21(28-16)11-22(29-20)26(24(33)34)12-32(13-26)40(3,36)37/h4-7,10-11,14H,12-13H2,1-3H3,(H,30,35)(H,33,34)
InChIKeySUPCYYUCWBDMBR-UHFFFAOYSA-N
MW584.01 g/mol
LogP3.32
Rot. Bonds6

About 3-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]ethynyl]pyrrolo[3,2-b]pyrrol-5-yl]-1-methylsulfonylazetidine-3-carboxylic acid

3-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]ethynyl]pyrrolo[3,2-b]pyrrol-5-yl]-1-methylsulfonylazetidine-3-carboxylic acid (PubChem CID 71266920) has the molecular formula C26H22ClN5O7S and a molecular weight of 584.01 g/mol. Its IUPAC name is 3-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]ethynyl]pyrrolo[3,2-b]pyrrol-5-yl]-1-methylsulfonylazetidine-3-carboxylic acid.

Molecular Properties

Compound Name3-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]ethynyl]pyrrolo[3,2-b]pyrrol-5-yl]-1-methylsulfonylazetidine-3-carboxylic acid
PubChem CID71266920
Molecular FormulaC26H22ClN5O7S
Molecular Weight584.01 g/mol
Exact Mass583.09
IUPAC Name3-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]ethynyl]pyrrolo[3,2-b]pyrrol-5-yl]-1-methylsulfonylazetidine-3-carboxylic acid
SMILESCc1onc(C#CC2=CC3=NC(C4(C(=O)O)CN(S(C)(=O)=O)C4)=CC3=N2)c1NC(=O)OC(C)c1ccccc1Cl
InChIInChI=1S/C26H22ClN5O7S/c1-14(17-6-4-5-7-18(17)27)38-25(35)30-23-15(2)39-31-19(23)9-8-16-10-20-21(28-16)11-22(29-20)26(24(33)34)12-32(13-26)40(3,36)37/h4-7,10-11,14H,12-13H2,1-3H3,(H,30,35)(H,33,34)
InChIKeySUPCYYUCWBDMBR-UHFFFAOYSA-N
XLogP3.32
TPSA163.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.01
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]ethynyl]pyrrolo[3,2-b]pyrrol-5-yl]-1-methylsulfonylazetidine-3-carboxylic acid?
The IUPAC name of 3-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]ethynyl]pyrrolo[3,2-b]pyrrol-5-yl]-1-methylsulfonylazetidine-3-carboxylic acid (CID 71266920) is 3-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]ethynyl]pyrrolo[3,2-b]pyrrol-5-yl]-1-methylsulfonylazetidine-3-carboxylic acid.
What is the SMILES notation for 3-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]ethynyl]pyrrolo[3,2-b]pyrrol-5-yl]-1-methylsulfonylazetidine-3-carboxylic acid?
The canonical SMILES for 3-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]ethynyl]pyrrolo[3,2-b]pyrrol-5-yl]-1-methylsulfonylazetidine-3-carboxylic acid is Cc1onc(C#CC2=CC3=NC(C4(C(=O)O)CN(S(C)(=O)=O)C4)=CC3=N2)c1NC(=O)OC(C)c1ccccc1Cl.
What is the InChIKey of 3-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]ethynyl]pyrrolo[3,2-b]pyrrol-5-yl]-1-methylsulfonylazetidine-3-carboxylic acid?
The InChIKey is SUPCYYUCWBDMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O7S/c1-14(17-6-4-5-7-18(17)27)38-25(35)30-23-15(2)39-31-19(23)9-8-16-10-20-21(28-16)11-22(29-20)26(24(33)34)12-32(13-26)40(3,36)37/h4-7,10-11,14H,12-13H2,1-3H3,(H,30,35)(H,33,34).
What are the key properties of 3-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]ethynyl]pyrrolo[3,2-b]pyrrol-5-yl]-1-methylsulfonylazetidine-3-carboxylic acid?
3-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]ethynyl]pyrrolo[3,2-b]pyrrol-5-yl]-1-methylsulfonylazetidine-3-carboxylic acid has a molecular weight of 584.01 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]ethynyl]pyrrolo[3,2-b]pyrrol-5-yl]-1-methylsulfonylazetidine-3-carboxylic acid is sourced from PubChem (CID 71266920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).