4-[(1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid

C28H23FN8O6 — CID 90716240

IUPAC4-[(1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(C(=O)NCc2ccc(F)c(CNc3c(N)c(=O)c3=O)c2)n2ncnc2n1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C28H23FN8O6/c1-13(15-3-5-16(6-4-15)27(42)43)35-25(40)19-9-20(37-28(36-19)33-12-34-37)26(41)32-10-14-2-7-18(29)17(8-14)11-31-22-21(30)23(38)24(22)39/h2-9,12-13,31H,10-11,30H2,1H3,(H,32,41)(H,35,40)(H,42,43)/t13-/m0/s1
InChIKeyUFORIPIRHFMWPY-ZDUSSCGKSA-N
MW586.54 g/mol
LogP1.17
Rot. Bonds10

About 4-[(1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid (PubChem CID 90716240) has the molecular formula C28H23FN8O6 and a molecular weight of 586.54 g/mol. Its IUPAC name is 4-[(1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid
PubChem CID90716240
Molecular FormulaC28H23FN8O6
Molecular Weight586.54 g/mol
Exact Mass586.17
IUPAC Name4-[(1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(C(=O)NCc2ccc(F)c(CNc3c(N)c(=O)c3=O)c2)n2ncnc2n1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C28H23FN8O6/c1-13(15-3-5-16(6-4-15)27(42)43)35-25(40)19-9-20(37-28(36-19)33-12-34-37)26(41)32-10-14-2-7-18(29)17(8-14)11-31-22-21(30)23(38)24(22)39/h2-9,12-13,31H,10-11,30H2,1H3,(H,32,41)(H,35,40)(H,42,43)/t13-/m0/s1
InChIKeyUFORIPIRHFMWPY-ZDUSSCGKSA-N
XLogP1.17
TPSA210.77 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.54
LogP ≤ 51.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[(1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid (CID 90716240) is 4-[(1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(C(=O)NCc2ccc(F)c(CNc3c(N)c(=O)c3=O)c2)n2ncnc2n1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is UFORIPIRHFMWPY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C28H23FN8O6/c1-13(15-3-5-16(6-4-15)27(42)43)35-25(40)19-9-20(37-28(36-19)33-12-34-37)26(41)32-10-14-2-7-18(29)17(8-14)11-31-22-21(30)23(38)24(22)39/h2-9,12-13,31H,10-11,30H2,1H3,(H,32,41)(H,35,40)(H,42,43)/t13-/m0/s1.
What are the key properties of 4-[(1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 586.54 g/mol, XLogP of 1.17, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 90716240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).