2-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-[(4-methylphenyl)sulfonyloxymethyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]amino]-2-oxoacetic acid

C30H31FN4O9S — CID 57389772

IUPAC2-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-[(4-methylphenyl)sulfonyloxymethyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]amino]-2-oxoacetic acid
SMILESCc1ccc(S(=O)(=O)OCC23CCC(NC(=O)C(=O)O)(CC2)C2=NC(C(=O)NCc4ccc(F)c(C)c4)C(=O)C(=O)N2C3)cc1
InChIInChI=1S/C30H31FN4O9S/c1-17-3-6-20(7-4-17)45(42,43)44-16-29-9-11-30(12-10-29,34-25(38)27(40)41)28-33-22(23(36)26(39)35(28)15-29)24(37)32-14-19-5-8-21(31)18(2)13-19/h3-8,13,22H,9-12,14-16H2,1-2H3,(H,32,37)(H,34,38)(H,40,41)
InChIKeyJIOXWFFJWLPTCU-UHFFFAOYSA-N
MW642.66 g/mol
LogP1.16
Rot. Bonds8

About 2-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-[(4-methylphenyl)sulfonyloxymethyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]amino]-2-oxoacetic acid

2-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-[(4-methylphenyl)sulfonyloxymethyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]amino]-2-oxoacetic acid (PubChem CID 57389772) has the molecular formula C30H31FN4O9S and a molecular weight of 642.66 g/mol. Its IUPAC name is 2-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-[(4-methylphenyl)sulfonyloxymethyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-[(4-methylphenyl)sulfonyloxymethyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]amino]-2-oxoacetic acid
PubChem CID57389772
Molecular FormulaC30H31FN4O9S
Molecular Weight642.66 g/mol
Exact Mass642.18
IUPAC Name2-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-[(4-methylphenyl)sulfonyloxymethyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]amino]-2-oxoacetic acid
SMILESCc1ccc(S(=O)(=O)OCC23CCC(NC(=O)C(=O)O)(CC2)C2=NC(C(=O)NCc4ccc(F)c(C)c4)C(=O)C(=O)N2C3)cc1
InChIInChI=1S/C30H31FN4O9S/c1-17-3-6-20(7-4-17)45(42,43)44-16-29-9-11-30(12-10-29,34-25(38)27(40)41)28-33-22(23(36)26(39)35(28)15-29)24(37)32-14-19-5-8-21(31)18(2)13-19/h3-8,13,22H,9-12,14-16H2,1-2H3,(H,32,37)(H,34,38)(H,40,41)
InChIKeyJIOXWFFJWLPTCU-UHFFFAOYSA-N
XLogP1.16
TPSA188.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.66
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-[(4-methylphenyl)sulfonyloxymethyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-[(4-methylphenyl)sulfonyloxymethyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]amino]-2-oxoacetic acid (CID 57389772) is 2-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-[(4-methylphenyl)sulfonyloxymethyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-[(4-methylphenyl)sulfonyloxymethyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-[(4-methylphenyl)sulfonyloxymethyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]amino]-2-oxoacetic acid is Cc1ccc(S(=O)(=O)OCC23CCC(NC(=O)C(=O)O)(CC2)C2=NC(C(=O)NCc4ccc(F)c(C)c4)C(=O)C(=O)N2C3)cc1.
What is the InChIKey of 2-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-[(4-methylphenyl)sulfonyloxymethyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]amino]-2-oxoacetic acid?
The InChIKey is JIOXWFFJWLPTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O9S/c1-17-3-6-20(7-4-17)45(42,43)44-16-29-9-11-30(12-10-29,34-25(38)27(40)41)28-33-22(23(36)26(39)35(28)15-29)24(37)32-14-19-5-8-21(31)18(2)13-19/h3-8,13,22H,9-12,14-16H2,1-2H3,(H,32,37)(H,34,38)(H,40,41).
What are the key properties of 2-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-[(4-methylphenyl)sulfonyloxymethyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]amino]-2-oxoacetic acid?
2-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-[(4-methylphenyl)sulfonyloxymethyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]amino]-2-oxoacetic acid has a molecular weight of 642.66 g/mol, XLogP of 1.16, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-[(4-methylphenyl)sulfonyloxymethyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]amino]-2-oxoacetic acid is sourced from PubChem (CID 57389772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).