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

C18H15N5O7 — CID 91397983

IUPAC7-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-2-hydroxyimidazo[1,2-a]pyrimidine-5-carboxylic acid
SMILESCOC(=O)c1ccc([C@@H](NC(=O)c2cc(C(=O)O)n3cc(O)nc3n2)C(N)=O)cc1
InChIInChI=1S/C18H15N5O7/c1-30-17(29)9-4-2-8(3-5-9)13(14(19)25)22-15(26)10-6-11(16(27)28)23-7-12(24)21-18(23)20-10/h2-7,13,24H,1H3,(H2,19,25)(H,22,26)(H,27,28)/t13-/m1/s1
InChIKeyKDCPYRLQICEIFM-CYBMUJFWSA-N
MW413.35 g/mol
LogP-0.12
Rot. Bonds6

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

7-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-2-hydroxyimidazo[1,2-a]pyrimidine-5-carboxylic acid (PubChem CID 91397983) has the molecular formula C18H15N5O7 and a molecular weight of 413.35 g/mol. Its IUPAC name is 7-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-2-hydroxyimidazo[1,2-a]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name7-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-2-hydroxyimidazo[1,2-a]pyrimidine-5-carboxylic acid
PubChem CID91397983
Molecular FormulaC18H15N5O7
Molecular Weight413.35 g/mol
Exact Mass413.10
IUPAC Name7-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-2-hydroxyimidazo[1,2-a]pyrimidine-5-carboxylic acid
SMILESCOC(=O)c1ccc([C@@H](NC(=O)c2cc(C(=O)O)n3cc(O)nc3n2)C(N)=O)cc1
InChIInChI=1S/C18H15N5O7/c1-30-17(29)9-4-2-8(3-5-9)13(14(19)25)22-15(26)10-6-11(16(27)28)23-7-12(24)21-18(23)20-10/h2-7,13,24H,1H3,(H2,19,25)(H,22,26)(H,27,28)/t13-/m1/s1
InChIKeyKDCPYRLQICEIFM-CYBMUJFWSA-N
XLogP-0.12
TPSA186.21 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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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
2-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid
CID 90919438
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
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
3-amino-4-[5-(aminomethyl)-2-fluoroanilino]cyclobut-3-ene-1,2-dione;2-hydroxy-7-[(4-methoxycarbonylphenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid;hydrochloride
CID 161197956
methyl 4-(2-amino-1-anilino-2-oxoethyl)benzoate
CID 61005608
5-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 90945579
N-(2-amino-2-oxo-1-phenylethyl)-4-methoxybenzamide
CID 51315270
N-[(1S)-2-amino-2-oxo-1-phenylethyl]pyridine-2-carboxamide
CID 94572874
8-carbamoyl-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate
CID 159593605
4-[(1S)-1-[[7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-2-hydroxyimidazo[1,2-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid
CID 91450039
4-[(1R)-2-amino-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]-2-oxoethyl]benzoic acid
CID 91430550

Frequently Asked Questions

What is the IUPAC name of 7-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-2-hydroxyimidazo[1,2-a]pyrimidine-5-carboxylic acid?
The IUPAC name of 7-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-2-hydroxyimidazo[1,2-a]pyrimidine-5-carboxylic acid (CID 91397983) is 7-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-2-hydroxyimidazo[1,2-a]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 7-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-2-hydroxyimidazo[1,2-a]pyrimidine-5-carboxylic acid?
The canonical SMILES for 7-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-2-hydroxyimidazo[1,2-a]pyrimidine-5-carboxylic acid is COC(=O)c1ccc([C@@H](NC(=O)c2cc(C(=O)O)n3cc(O)nc3n2)C(N)=O)cc1.
What is the InChIKey of 7-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-2-hydroxyimidazo[1,2-a]pyrimidine-5-carboxylic acid?
The InChIKey is KDCPYRLQICEIFM-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H15N5O7/c1-30-17(29)9-4-2-8(3-5-9)13(14(19)25)22-15(26)10-6-11(16(27)28)23-7-12(24)21-18(23)20-10/h2-7,13,24H,1H3,(H2,19,25)(H,22,26)(H,27,28)/t13-/m1/s1.
What are the key properties of 7-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-2-hydroxyimidazo[1,2-a]pyrimidine-5-carboxylic acid?
7-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-2-hydroxyimidazo[1,2-a]pyrimidine-5-carboxylic acid has a molecular weight of 413.35 g/mol, XLogP of -0.12, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-2-hydroxyimidazo[1,2-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 91397983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).