ethyl (2R,4S)-4-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate

C27H35NO5 — CID 57204865

IUPACethyl (2R,4S)-4-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate
SMILESCCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCCCC(=O)OC
InChIInChI=1S/C27H35NO5/c1-4-33-27(31)20(2)18-24(28-25(29)12-8-9-13-26(30)32-3)19-21-14-16-23(17-15-21)22-10-6-5-7-11-22/h5-7,10-11,14-17,20,24H,4,8-9,12-13,18-19H2,1-3H3,(H,28,29)/t20-,24+/m1/s1
InChIKeyACYUNORCYOKEPA-YKSBVNFPSA-N
MW453.58 g/mol
LogP4.70
Rot. Bonds13

About ethyl (2R,4S)-4-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate

ethyl (2R,4S)-4-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate (PubChem CID 57204865) has the molecular formula C27H35NO5 and a molecular weight of 453.58 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate.

Molecular Properties

Compound Nameethyl (2R,4S)-4-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate
PubChem CID57204865
Molecular FormulaC27H35NO5
Molecular Weight453.58 g/mol
Exact Mass453.25
IUPAC Nameethyl (2R,4S)-4-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate
SMILESCCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCCCC(=O)OC
InChIInChI=1S/C27H35NO5/c1-4-33-27(31)20(2)18-24(28-25(29)12-8-9-13-26(30)32-3)19-21-14-16-23(17-15-21)22-10-6-5-7-11-22/h5-7,10-11,14-17,20,24H,4,8-9,12-13,18-19H2,1-3H3,(H,28,29)/t20-,24+/m1/s1
InChIKeyACYUNORCYOKEPA-YKSBVNFPSA-N
XLogP4.70
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-(4,4-dihydroxybutanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoate
CID 138720356
sodium 4-[[5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoate
CID 74088781
(2S)-2-[[4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 139368435
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
ethyl (2R,4S)-4-benzamido-2-methyl-5-(4-phenylphenyl)pentanoate
CID 141281932
4-[[(4S)-5-ethoxy-1-[4-(2-methoxyphenyl)phenyl]-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 68753820
ethyl (4S)-2-methyl-4-[[4-oxo-4-(pyridin-4-ylmethylamino)butanoyl]amino]-5-(4-phenylphenyl)pentanoate
CID 155691563
(2R,4S)-4-[[4-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-4-oxobutanoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 139368417
4-[[(2S,4R)-1-[4-(3-chlorophenyl)phenyl]-5-ethoxy-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 68756903
ethyl (2R,4S)-4-[[(6R)-6-acetyl-8-methyl-4-oxononanoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoate
CID 159622415
ethyl 4-[[4-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoate
CID 155093781

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate?
The IUPAC name of ethyl (2R,4S)-4-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate (CID 57204865) is ethyl (2R,4S)-4-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate.
What is the SMILES notation for ethyl (2R,4S)-4-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate?
The canonical SMILES for ethyl (2R,4S)-4-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate is CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCCCC(=O)OC.
What is the InChIKey of ethyl (2R,4S)-4-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate?
The InChIKey is ACYUNORCYOKEPA-YKSBVNFPSA-N. The full InChI is InChI=1S/C27H35NO5/c1-4-33-27(31)20(2)18-24(28-25(29)12-8-9-13-26(30)32-3)19-21-14-16-23(17-15-21)22-10-6-5-7-11-22/h5-7,10-11,14-17,20,24H,4,8-9,12-13,18-19H2,1-3H3,(H,28,29)/t20-,24+/m1/s1.
What are the key properties of ethyl (2R,4S)-4-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate?
ethyl (2R,4S)-4-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate has a molecular weight of 453.58 g/mol, XLogP of 4.70, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-4-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate is sourced from PubChem (CID 57204865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).