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

C26H25ClN8O8 — CID 158207444

IUPAC5-[[(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
SMILESCOC(=O)c1ccc([C@@H](NC(=O)c2cc(C(=O)O)n3nnc(O)c3n2)C(N)=O)cc1.Cc1nc2cc(CN)ccc2o1.Cl
InChIInChI=1S/C17H14N6O7.C9H10N2O.ClH/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;1-6-11-8-4-7(5-10)2-3-9(8)12-6;/h2-6,11,26H,1H3,(H2,18,24)(H,20,25)(H,27,28);2-4H,5,10H2,1H3;1H/t11-;;/m1../s1
InChIKeyFXOLMOGSTFYUMI-NVJADKKVSA-N
MW612.99 g/mol
LogP1.29
Rot. Bonds7

About 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

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 (PubChem CID 158207444) has the molecular formula C26H25ClN8O8 and a molecular weight of 612.99 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;(2-methyl-1,3-benzoxazol-5-yl)methanamine;hydrochloride.

Molecular Properties

Compound Name5-[[(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
PubChem CID158207444
Molecular FormulaC26H25ClN8O8
Molecular Weight612.99 g/mol
Exact Mass612.15
IUPAC Name5-[[(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
SMILESCOC(=O)c1ccc([C@@H](NC(=O)c2cc(C(=O)O)n3nnc(O)c3n2)C(N)=O)cc1.Cc1nc2cc(CN)ccc2o1.Cl
InChIInChI=1S/C17H14N6O7.C9H10N2O.ClH/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;1-6-11-8-4-7(5-10)2-3-9(8)12-6;/h2-6,11,26H,1H3,(H2,18,24)(H,20,25)(H,27,28);2-4H,5,10H2,1H3;1H/t11-;;/m1../s1
InChIKeyFXOLMOGSTFYUMI-NVJADKKVSA-N
XLogP1.29
TPSA251.15 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.99
LogP ≤ 51.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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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
CID 136626441
3-hydroxy-7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid;methane;methyl 4-[(1S)-1-aminoethyl]benzoate
CID 160849021
7-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-2-hydroxyimidazo[1,2-a]pyrimidine-5-carboxylic acid
CID 91397983
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
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
3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;3-hydroxy-5-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride
CID 161444725
4-[(1S)-1-[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-2-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid
CID 90839054
3-carbamoyl-7-methoxycarbonyltriazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl 4-[(1R)-1-aminoethyl]benzoate
CID 158137720
4-[(1R)-1-[[2-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-6-oxo-7H-imidazo[1,5-a]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid
CID 91481664
4-[[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid
CID 91376645
7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl 4-(aminomethyl)benzoate
CID 158478903
(4-fluoro-3-methylphenyl)methanamine;methane;2-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-6-oxo-7H-imidazo[1,5-a]pyrimidine-4-carboxylic acid
CID 159345378

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;(2-methyl-1,3-benzoxazol-5-yl)methanamine;hydrochloride?
The IUPAC name of 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) is 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.
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;(2-methyl-1,3-benzoxazol-5-yl)methanamine;hydrochloride?
The canonical SMILES for 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 is COC(=O)c1ccc([C@@H](NC(=O)c2cc(C(=O)O)n3nnc(O)c3n2)C(N)=O)cc1.Cc1nc2cc(CN)ccc2o1.Cl.
What is the InChIKey of 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?
The InChIKey is FXOLMOGSTFYUMI-NVJADKKVSA-N. The full InChI is InChI=1S/C17H14N6O7.C9H10N2O.ClH/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;1-6-11-8-4-7(5-10)2-3-9(8)12-6;/h2-6,11,26H,1H3,(H2,18,24)(H,20,25)(H,27,28);2-4H,5,10H2,1H3;1H/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;(2-methyl-1,3-benzoxazol-5-yl)methanamine;hydrochloride?
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 has a molecular weight of 612.99 g/mol, XLogP of 1.29, 7 rotatable bonds, 5 hydrogen bond donors, and 13 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;(2-methyl-1,3-benzoxazol-5-yl)methanamine;hydrochloride is sourced from PubChem (CID 158207444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).