5-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-3-hydroxytriazolo[1,5-a]pyrimidine-7-carboxylic acid

C17H14N6O7 — CID 136626441

IUPAC5-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-3-hydroxytriazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESCOC(=O)c1ccc([C@@H](NC(=O)c2cc(C(=O)O)n3nnc(O)c3n2)C(N)=O)cc1
InChIInChI=1S/C17H14N6O7/c1-30-17(29)8-4-2-7(3-5-8)11(12(18)24)20-14(25)9-6-10(16(27)28)23-13(19-9)15(26)21-22-23/h2-6,11,26H,1H3,(H2,18,24)(H,20,25)(H,27,28)/t11-/m1/s1
InChIKeyZWZIGMYSNVXFTC-LLVKDONJSA-N
MW414.33 g/mol
LogP-0.73
Rot. Bonds6

About 5-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-3-hydroxytriazolo[1,5-a]pyrimidine-7-carboxylic acid

5-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-3-hydroxytriazolo[1,5-a]pyrimidine-7-carboxylic acid (PubChem CID 136626441) has the molecular formula C17H14N6O7 and a molecular weight of 414.33 g/mol. Its IUPAC name is 5-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-3-hydroxytriazolo[1,5-a]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name5-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-3-hydroxytriazolo[1,5-a]pyrimidine-7-carboxylic acid
PubChem CID136626441
Molecular FormulaC17H14N6O7
Molecular Weight414.33 g/mol
Exact Mass414.09
IUPAC Name5-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-3-hydroxytriazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESCOC(=O)c1ccc([C@@H](NC(=O)c2cc(C(=O)O)n3nnc(O)c3n2)C(N)=O)cc1
InChIInChI=1S/C17H14N6O7/c1-30-17(29)8-4-2-7(3-5-8)11(12(18)24)20-14(25)9-6-10(16(27)28)23-13(19-9)15(26)21-22-23/h2-6,11,26H,1H3,(H2,18,24)(H,20,25)(H,27,28)/t11-/m1/s1
InChIKeyZWZIGMYSNVXFTC-LLVKDONJSA-N
XLogP-0.73
TPSA199.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.33
LogP ≤ 5-0.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

5-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-3-hydroxytriazolo[1,5-a]pyrimidine-7-carboxylic acid;(2-methyl-1,3-benzoxazol-5-yl)methanamine;hydrochloride
CID 158207444
7-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-2-hydroxyimidazo[1,2-a]pyrimidine-5-carboxylic acid
CID 91397983
3-carbamoyl-7-methoxycarbonyltriazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl 4-[(1R)-1-aminoethyl]benzoate
CID 158137720
5-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 90945579
methyl 3-hydroxy-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate
CID 136630942
3-amino-4-[3-(aminomethyl)anilino]cyclobut-3-ene-1,2-dione;5-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-2-carbamoyl-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride
CID 159733920
2-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid
CID 90919438
methyl 4-(2-amino-1-anilino-2-oxoethyl)benzoate
CID 61005608
4-[(1S)-1-[[3-hydroxy-7-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid
CID 136648099
methyl 3-hydroxy-5-methyltriazolo[1,5-a]pyrimidine-7-carboxylate;methyl 3-hydroxy-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate
CID 159136151
8-carbamoyl-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate
CID 159593605
N-(2-amino-2-oxo-1-phenylethyl)-4-methoxybenzamide
CID 51315270

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-3-hydroxytriazolo[1,5-a]pyrimidine-7-carboxylic acid?
The IUPAC name of 5-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-3-hydroxytriazolo[1,5-a]pyrimidine-7-carboxylic acid (CID 136626441) is 5-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-3-hydroxytriazolo[1,5-a]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 5-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-3-hydroxytriazolo[1,5-a]pyrimidine-7-carboxylic acid?
The canonical SMILES for 5-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-3-hydroxytriazolo[1,5-a]pyrimidine-7-carboxylic acid is COC(=O)c1ccc([C@@H](NC(=O)c2cc(C(=O)O)n3nnc(O)c3n2)C(N)=O)cc1.
What is the InChIKey of 5-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-3-hydroxytriazolo[1,5-a]pyrimidine-7-carboxylic acid?
The InChIKey is ZWZIGMYSNVXFTC-LLVKDONJSA-N. The full InChI is InChI=1S/C17H14N6O7/c1-30-17(29)8-4-2-7(3-5-8)11(12(18)24)20-14(25)9-6-10(16(27)28)23-13(19-9)15(26)21-22-23/h2-6,11,26H,1H3,(H2,18,24)(H,20,25)(H,27,28)/t11-/m1/s1.
What are the key properties of 5-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-3-hydroxytriazolo[1,5-a]pyrimidine-7-carboxylic acid?
5-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-3-hydroxytriazolo[1,5-a]pyrimidine-7-carboxylic acid has a molecular weight of 414.33 g/mol, XLogP of -0.73, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-3-hydroxytriazolo[1,5-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 136626441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).