6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-2-ethoxypyrimidine-4-carboxylic acid;ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate

C46H52N4O8 — CID 159790668

IUPAC6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-2-ethoxypyrimidine-4-carboxylic acid;ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate
SMILESCCOC(=O)[C@H](C)C[C@H](N)Cc1ccc(-c2ccccc2)cc1.CCOc1nc(C(=O)O)cc(C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C[C@@H](C)C(=O)O)n1
InChIInChI=1S/C26H27N3O6.C20H25NO2/c1-3-35-26-28-21(15-22(29-26)25(33)34)23(30)27-20(13-16(2)24(31)32)14-17-9-11-19(12-10-17)18-7-5-4-6-8-18;1-3-23-20(22)15(2)13-19(21)14-16-9-11-18(12-10-16)17-7-5-4-6-8-17/h4-12,15-16,20H,3,13-14H2,1-2H3,(H,27,30)(H,31,32)(H,33,34);4-12,15,19H,3,13-14,21H2,1-2H3/t16-,20+;15-,19+/m11/s1
InChIKeyNIMZZFRCCFSJJZ-VPKMEGSTSA-N
MW788.94 g/mol
LogP7.51
Rot. Bonds18

About 6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-2-ethoxypyrimidine-4-carboxylic acid;ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate

6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-2-ethoxypyrimidine-4-carboxylic acid;ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate (PubChem CID 159790668) has the molecular formula C46H52N4O8 and a molecular weight of 788.94 g/mol. Its IUPAC name is 6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-2-ethoxypyrimidine-4-carboxylic acid;ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate.

Molecular Properties

Compound Name6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-2-ethoxypyrimidine-4-carboxylic acid;ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate
PubChem CID159790668
Molecular FormulaC46H52N4O8
Molecular Weight788.94 g/mol
Exact Mass788.38
IUPAC Name6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-2-ethoxypyrimidine-4-carboxylic acid;ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate
SMILESCCOC(=O)[C@H](C)C[C@H](N)Cc1ccc(-c2ccccc2)cc1.CCOc1nc(C(=O)O)cc(C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C[C@@H](C)C(=O)O)n1
InChIInChI=1S/C26H27N3O6.C20H25NO2/c1-3-35-26-28-21(15-22(29-26)25(33)34)23(30)27-20(13-16(2)24(31)32)14-17-9-11-19(12-10-17)18-7-5-4-6-8-18;1-3-23-20(22)15(2)13-19(21)14-16-9-11-18(12-10-16)17-7-5-4-6-8-17/h4-12,15-16,20H,3,13-14H2,1-2H3,(H,27,30)(H,31,32)(H,33,34);4-12,15,19H,3,13-14,21H2,1-2H3/t16-,20+;15-,19+/m11/s1
InChIKeyNIMZZFRCCFSJJZ-VPKMEGSTSA-N
XLogP7.51
TPSA191.03 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.94
LogP ≤ 57.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-2-ethoxypyrimidine-4-carboxylic acid;ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate with MolForge

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Related Compounds

methyl 6-[[5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-2-methoxypyrimidine-4-carboxylate
CID 68775909
ethyl (2R,4R)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate
CID 11722991
ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;ethyl (2R,4S)-4-[(2-methoxy-1,3-thiazole-5-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate;hydrochloride
CID 158560882
ethyl (2R,4S)-4-benzamido-2-methyl-5-(4-phenylphenyl)pentanoate
CID 141281932
ethyl (2R,4S)-2-methyl-4-[(6-oxo-1H-pyrimidine-4-carbonyl)amino]-5-(4-phenylphenyl)pentanoate
CID 135973208
ethyl (2R)-2-methyl-4-[(6-oxo-1H-pyrimidine-4-carbonyl)amino]-5-(4-phenylphenyl)pentanoate
CID 137067586
ethyl (2S,4R)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;hydrochloride
CID 127255946
3-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid
CID 59608270
2-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyridine-4-carboxylic acid
CID 59608101
ethyl (2R,4S)-4-[(2-methoxy-1,3-thiazole-5-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate
CID 59608216
benzyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;(2R,4S)-4-[[(1R)-1-carboxyethyl]carbamoylamino]-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 161010035
ethyl (2R,4S)-4-[(2-methoxy-1,3-oxazole-5-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate
CID 59608133

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-2-ethoxypyrimidine-4-carboxylic acid;ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate?
The IUPAC name of 6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-2-ethoxypyrimidine-4-carboxylic acid;ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate (CID 159790668) is 6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-2-ethoxypyrimidine-4-carboxylic acid;ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate.
What is the SMILES notation for 6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-2-ethoxypyrimidine-4-carboxylic acid;ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate?
The canonical SMILES for 6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-2-ethoxypyrimidine-4-carboxylic acid;ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate is CCOC(=O)[C@H](C)C[C@H](N)Cc1ccc(-c2ccccc2)cc1.CCOc1nc(C(=O)O)cc(C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C[C@@H](C)C(=O)O)n1.
What is the InChIKey of 6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-2-ethoxypyrimidine-4-carboxylic acid;ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate?
The InChIKey is NIMZZFRCCFSJJZ-VPKMEGSTSA-N. The full InChI is InChI=1S/C26H27N3O6.C20H25NO2/c1-3-35-26-28-21(15-22(29-26)25(33)34)23(30)27-20(13-16(2)24(31)32)14-17-9-11-19(12-10-17)18-7-5-4-6-8-18;1-3-23-20(22)15(2)13-19(21)14-16-9-11-18(12-10-16)17-7-5-4-6-8-17/h4-12,15-16,20H,3,13-14H2,1-2H3,(H,27,30)(H,31,32)(H,33,34);4-12,15,19H,3,13-14,21H2,1-2H3/t16-,20+;15-,19+/m11/s1.
What are the key properties of 6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-2-ethoxypyrimidine-4-carboxylic acid;ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate?
6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-2-ethoxypyrimidine-4-carboxylic acid;ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate has a molecular weight of 788.94 g/mol, XLogP of 7.51, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-2-ethoxypyrimidine-4-carboxylic acid;ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate is sourced from PubChem (CID 159790668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).