ethyl (2R,4S)-4-[(2-hydrazinyl-2-oxoacetyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate;ethyl (2R,4S)-2-methyl-4-[(2-oxo-3H-1,3,4-oxadiazole-5-carbonyl)amino]-5-(4-phenylphenyl)pentanoate

C45H52N6O9 — CID 158234655

IUPACethyl (2R,4S)-4-[(2-hydrazinyl-2-oxoacetyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate;ethyl (2R,4S)-2-methyl-4-[(2-oxo-3H-1,3,4-oxadiazole-5-carbonyl)amino]-5-(4-phenylphenyl)pentanoate
SMILESCCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C(=O)NN.CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1n[nH]c(=O)o1
InChIInChI=1S/C23H25N3O5.C22H27N3O4/c1-3-30-22(28)15(2)13-19(24-20(27)21-25-26-23(29)31-21)14-16-9-11-18(12-10-16)17-7-5-4-6-8-17;1-3-29-22(28)15(2)13-19(24-20(26)21(27)25-23)14-16-9-11-18(12-10-16)17-7-5-4-6-8-17/h4-12,15,19H,3,13-14H2,1-2H3,(H,24,27)(H,26,29);4-12,15,19H,3,13-14,23H2,1-2H3,(H,24,26)(H,25,27)/t2*15-,19+/m11/s1
InChIKeyGEUUWVHPEKYKTF-IJBSPXOHSA-N
MW820.94 g/mol
LogP4.92
Rot. Bonds17

About ethyl (2R,4S)-4-[(2-hydrazinyl-2-oxoacetyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate;ethyl (2R,4S)-2-methyl-4-[(2-oxo-3H-1,3,4-oxadiazole-5-carbonyl)amino]-5-(4-phenylphenyl)pentanoate

ethyl (2R,4S)-4-[(2-hydrazinyl-2-oxoacetyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate;ethyl (2R,4S)-2-methyl-4-[(2-oxo-3H-1,3,4-oxadiazole-5-carbonyl)amino]-5-(4-phenylphenyl)pentanoate (PubChem CID 158234655) has the molecular formula C45H52N6O9 and a molecular weight of 820.94 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[(2-hydrazinyl-2-oxoacetyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate;ethyl (2R,4S)-2-methyl-4-[(2-oxo-3H-1,3,4-oxadiazole-5-carbonyl)amino]-5-(4-phenylphenyl)pentanoate.

Molecular Properties

Compound Nameethyl (2R,4S)-4-[(2-hydrazinyl-2-oxoacetyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate;ethyl (2R,4S)-2-methyl-4-[(2-oxo-3H-1,3,4-oxadiazole-5-carbonyl)amino]-5-(4-phenylphenyl)pentanoate
PubChem CID158234655
Molecular FormulaC45H52N6O9
Molecular Weight820.94 g/mol
Exact Mass820.38
IUPAC Nameethyl (2R,4S)-4-[(2-hydrazinyl-2-oxoacetyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate;ethyl (2R,4S)-2-methyl-4-[(2-oxo-3H-1,3,4-oxadiazole-5-carbonyl)amino]-5-(4-phenylphenyl)pentanoate
SMILESCCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C(=O)NN.CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1n[nH]c(=O)o1
InChIInChI=1S/C23H25N3O5.C22H27N3O4/c1-3-30-22(28)15(2)13-19(24-20(27)21-25-26-23(29)31-21)14-16-9-11-18(12-10-16)17-7-5-4-6-8-17;1-3-29-22(28)15(2)13-19(24-20(26)21(27)25-23)14-16-9-11-18(12-10-16)17-7-5-4-6-8-17/h4-12,15,19H,3,13-14H2,1-2H3,(H,24,27)(H,26,29);4-12,15,19H,3,13-14,23H2,1-2H3,(H,24,26)(H,25,27)/t2*15-,19+/m11/s1
InChIKeyGEUUWVHPEKYKTF-IJBSPXOHSA-N
XLogP4.92
TPSA224.81 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.94
LogP ≤ 54.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (2R,4S)-4-[(2-hydrazinyl-2-oxoacetyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate;ethyl (2R,4S)-2-methyl-4-[(2-oxo-3H-1,3,4-oxadiazole-5-carbonyl)amino]-5-(4-phenylphenyl)pentanoate with MolForge

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Related Compounds

ethyl (2R)-2-methyl-4-[(2-oxo-3H-1,3,4-oxadiazole-5-carbonyl)amino]-5-(4-phenylphenyl)pentanoate
CID 126724288
ethyl (2R)-5-[4-(3-chlorophenyl)phenyl]-2-methyl-4-[(2-oxo-3H-1,3,4-oxadiazole-5-carbonyl)amino]pentanoate
CID 126724204
ethyl (2R,4S)-2-methyl-4-[(2-oxo-3H-1,3-oxazole-5-carbonyl)amino]-5-(4-phenylphenyl)pentanoate
CID 59608259
ethyl (2R,4S)-4-benzamido-2-methyl-5-(4-phenylphenyl)pentanoate
CID 141281932
ethyl (2R,4S)-4-[(2-methoxy-1,3-oxazole-5-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate
CID 59608133
ethyl (2R,4S)-4-[(5-hydroxy-4-oxopyran-2-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate
CID 59608212
ethyl (2R)-2-methyl-4-[(6-oxo-1H-pyrimidine-4-carbonyl)amino]-5-(4-phenylphenyl)pentanoate
CID 137067586
ethyl (2R,4S)-2-methyl-4-[(6-oxo-1H-pyrimidine-4-carbonyl)amino]-5-(4-phenylphenyl)pentanoate
CID 135973208
2,2,3,3-tetradeuterio-4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoic acid
CID 129010205
(2R,4S)-2-methyl-4-[(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)amino]-5-(4-phenylphenyl)pentanoic acid
CID 135973209
4-[[(2S,4S)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoic acid
CID 122172973
ethyl (2R,4S)-4-[(2-methoxy-1,3-thiazole-5-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate
CID 59608216

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-[(2-hydrazinyl-2-oxoacetyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate;ethyl (2R,4S)-2-methyl-4-[(2-oxo-3H-1,3,4-oxadiazole-5-carbonyl)amino]-5-(4-phenylphenyl)pentanoate?
The IUPAC name of ethyl (2R,4S)-4-[(2-hydrazinyl-2-oxoacetyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate;ethyl (2R,4S)-2-methyl-4-[(2-oxo-3H-1,3,4-oxadiazole-5-carbonyl)amino]-5-(4-phenylphenyl)pentanoate (CID 158234655) is ethyl (2R,4S)-4-[(2-hydrazinyl-2-oxoacetyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate;ethyl (2R,4S)-2-methyl-4-[(2-oxo-3H-1,3,4-oxadiazole-5-carbonyl)amino]-5-(4-phenylphenyl)pentanoate.
What is the SMILES notation for ethyl (2R,4S)-4-[(2-hydrazinyl-2-oxoacetyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate;ethyl (2R,4S)-2-methyl-4-[(2-oxo-3H-1,3,4-oxadiazole-5-carbonyl)amino]-5-(4-phenylphenyl)pentanoate?
The canonical SMILES for ethyl (2R,4S)-4-[(2-hydrazinyl-2-oxoacetyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate;ethyl (2R,4S)-2-methyl-4-[(2-oxo-3H-1,3,4-oxadiazole-5-carbonyl)amino]-5-(4-phenylphenyl)pentanoate is CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C(=O)NN.CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1n[nH]c(=O)o1.
What is the InChIKey of ethyl (2R,4S)-4-[(2-hydrazinyl-2-oxoacetyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate;ethyl (2R,4S)-2-methyl-4-[(2-oxo-3H-1,3,4-oxadiazole-5-carbonyl)amino]-5-(4-phenylphenyl)pentanoate?
The InChIKey is GEUUWVHPEKYKTF-IJBSPXOHSA-N. The full InChI is InChI=1S/C23H25N3O5.C22H27N3O4/c1-3-30-22(28)15(2)13-19(24-20(27)21-25-26-23(29)31-21)14-16-9-11-18(12-10-16)17-7-5-4-6-8-17;1-3-29-22(28)15(2)13-19(24-20(26)21(27)25-23)14-16-9-11-18(12-10-16)17-7-5-4-6-8-17/h4-12,15,19H,3,13-14H2,1-2H3,(H,24,27)(H,26,29);4-12,15,19H,3,13-14,23H2,1-2H3,(H,24,26)(H,25,27)/t2*15-,19+/m11/s1.
What are the key properties of ethyl (2R,4S)-4-[(2-hydrazinyl-2-oxoacetyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate;ethyl (2R,4S)-2-methyl-4-[(2-oxo-3H-1,3,4-oxadiazole-5-carbonyl)amino]-5-(4-phenylphenyl)pentanoate?
ethyl (2R,4S)-4-[(2-hydrazinyl-2-oxoacetyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate;ethyl (2R,4S)-2-methyl-4-[(2-oxo-3H-1,3,4-oxadiazole-5-carbonyl)amino]-5-(4-phenylphenyl)pentanoate has a molecular weight of 820.94 g/mol, XLogP of 4.92, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-4-[(2-hydrazinyl-2-oxoacetyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate;ethyl (2R,4S)-2-methyl-4-[(2-oxo-3H-1,3,4-oxadiazole-5-carbonyl)amino]-5-(4-phenylphenyl)pentanoate is sourced from PubChem (CID 158234655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).