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

C28H24FN9O6 — CID 90730023

IUPAC4-[(1R)-1-[[2-amino-5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@@H](NC(=O)c1cc(C(=O)NCc2ccc(F)c(CNc3c(N)c(=O)c3=O)c2)nc2nc(N)nn12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C28H24FN9O6/c1-12(14-3-5-15(6-4-14)26(43)44)34-25(42)19-9-18(35-28-36-27(31)37-38(19)28)24(41)33-10-13-2-7-17(29)16(8-13)11-32-21-20(30)22(39)23(21)40/h2-9,12,32H,10-11,30H2,1H3,(H2,31,37)(H,33,41)(H,34,42)(H,43,44)/t12-/m1/s1
InChIKeyIUPJCBHHUNKWPL-GFCCVEGCSA-N
MW601.56 g/mol
LogP0.76
Rot. Bonds10

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

4-[(1R)-1-[[2-amino-5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 90730023) has the molecular formula C28H24FN9O6 and a molecular weight of 601.56 g/mol. Its IUPAC name is 4-[(1R)-1-[[2-amino-5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1R)-1-[[2-amino-5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid
PubChem CID90730023
Molecular FormulaC28H24FN9O6
Molecular Weight601.56 g/mol
Exact Mass601.18
IUPAC Name4-[(1R)-1-[[2-amino-5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@@H](NC(=O)c1cc(C(=O)NCc2ccc(F)c(CNc3c(N)c(=O)c3=O)c2)nc2nc(N)nn12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C28H24FN9O6/c1-12(14-3-5-15(6-4-14)26(43)44)34-25(42)19-9-18(35-28-36-27(31)37-38(19)28)24(41)33-10-13-2-7-17(29)16(8-13)11-32-21-20(30)22(39)23(21)40/h2-9,12,32H,10-11,30H2,1H3,(H2,31,37)(H,33,41)(H,34,42)(H,43,44)/t12-/m1/s1
InChIKeyIUPJCBHHUNKWPL-GFCCVEGCSA-N
XLogP0.76
TPSA236.79 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500601.56
LogP ≤ 50.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[[2-amino-5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1R)-1-[[2-amino-5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid (CID 90730023) is 4-[(1R)-1-[[2-amino-5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1R)-1-[[2-amino-5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1R)-1-[[2-amino-5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid is C[C@@H](NC(=O)c1cc(C(=O)NCc2ccc(F)c(CNc3c(N)c(=O)c3=O)c2)nc2nc(N)nn12)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1R)-1-[[2-amino-5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is IUPJCBHHUNKWPL-GFCCVEGCSA-N. The full InChI is InChI=1S/C28H24FN9O6/c1-12(14-3-5-15(6-4-14)26(43)44)34-25(42)19-9-18(35-28-36-27(31)37-38(19)28)24(41)33-10-13-2-7-17(29)16(8-13)11-32-21-20(30)22(39)23(21)40/h2-9,12,32H,10-11,30H2,1H3,(H2,31,37)(H,33,41)(H,34,42)(H,43,44)/t12-/m1/s1.
What are the key properties of 4-[(1R)-1-[[2-amino-5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid?
4-[(1R)-1-[[2-amino-5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 601.56 g/mol, XLogP of 0.76, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[[2-amino-5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 90730023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).