methyl (2R,5S)-2-benzyl-4-oxo-6-phenyl-5-[(2-phenylacetyl)amino]hexanoate

C28H29NO4 — CID 162042256

IUPACmethyl (2R,5S)-2-benzyl-4-oxo-6-phenyl-5-[(2-phenylacetyl)amino]hexanoate
SMILESCOC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H29NO4/c1-33-28(32)24(17-21-11-5-2-6-12-21)20-26(30)25(18-22-13-7-3-8-14-22)29-27(31)19-23-15-9-4-10-16-23/h2-16,24-25H,17-20H2,1H3,(H,29,31)/t24-,25+/m1/s1
InChIKeyKTOIDYKWXPGFGB-RPBOFIJWSA-N
MW443.54 g/mol
LogP3.95
Rot. Bonds11

About methyl (2R,5S)-2-benzyl-4-oxo-6-phenyl-5-[(2-phenylacetyl)amino]hexanoate

methyl (2R,5S)-2-benzyl-4-oxo-6-phenyl-5-[(2-phenylacetyl)amino]hexanoate (PubChem CID 162042256) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is methyl (2R,5S)-2-benzyl-4-oxo-6-phenyl-5-[(2-phenylacetyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl (2R,5S)-2-benzyl-4-oxo-6-phenyl-5-[(2-phenylacetyl)amino]hexanoate
PubChem CID162042256
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Namemethyl (2R,5S)-2-benzyl-4-oxo-6-phenyl-5-[(2-phenylacetyl)amino]hexanoate
SMILESCOC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H29NO4/c1-33-28(32)24(17-21-11-5-2-6-12-21)20-26(30)25(18-22-13-7-3-8-14-22)29-27(31)19-23-15-9-4-10-16-23/h2-16,24-25H,17-20H2,1H3,(H,29,31)/t24-,25+/m1/s1
InChIKeyKTOIDYKWXPGFGB-RPBOFIJWSA-N
XLogP3.95
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-benzyl-5-methyl-4-oxohexanoate
CID 58307925
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate
CID 40744068
methyl (2S)-3-amino-2-[(2-phenylacetyl)amino]propanoate
CID 54366760
3-amino-5-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-5-oxopentanoic acid
CID 6850716
methyl 2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 110493570
N-[(2S)-3-oxo-1-phenylpentan-2-yl]propanamide
CID 67616558
N-[(2S)-4-[4-(2-hydroxyacetyl)phenyl]-1-(4-methoxyphenyl)-3-oxobutan-2-yl]-2-phenylacetamide
CID 159198545
methyl (2R,5S)-2-benzyl-6-(4-hydroxy-3-nitrophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate
CID 160779487
N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-benzyl-5-[(2-naphthalen-2-ylacetyl)amino]-4-oxo-6-phenylhexanamide
CID 163684061
methyl (2S)-2-(3-methoxypropanoylamino)-3-phenylpropanoate
CID 146266901
methyl 2-benzyl-4-oxobutanoate
CID 10608348
ethyl 3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 11131238

Frequently Asked Questions

What is the IUPAC name of methyl (2R,5S)-2-benzyl-4-oxo-6-phenyl-5-[(2-phenylacetyl)amino]hexanoate?
The IUPAC name of methyl (2R,5S)-2-benzyl-4-oxo-6-phenyl-5-[(2-phenylacetyl)amino]hexanoate (CID 162042256) is methyl (2R,5S)-2-benzyl-4-oxo-6-phenyl-5-[(2-phenylacetyl)amino]hexanoate.
What is the SMILES notation for methyl (2R,5S)-2-benzyl-4-oxo-6-phenyl-5-[(2-phenylacetyl)amino]hexanoate?
The canonical SMILES for methyl (2R,5S)-2-benzyl-4-oxo-6-phenyl-5-[(2-phenylacetyl)amino]hexanoate is COC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of methyl (2R,5S)-2-benzyl-4-oxo-6-phenyl-5-[(2-phenylacetyl)amino]hexanoate?
The InChIKey is KTOIDYKWXPGFGB-RPBOFIJWSA-N. The full InChI is InChI=1S/C28H29NO4/c1-33-28(32)24(17-21-11-5-2-6-12-21)20-26(30)25(18-22-13-7-3-8-14-22)29-27(31)19-23-15-9-4-10-16-23/h2-16,24-25H,17-20H2,1H3,(H,29,31)/t24-,25+/m1/s1.
What are the key properties of methyl (2R,5S)-2-benzyl-4-oxo-6-phenyl-5-[(2-phenylacetyl)amino]hexanoate?
methyl (2R,5S)-2-benzyl-4-oxo-6-phenyl-5-[(2-phenylacetyl)amino]hexanoate has a molecular weight of 443.54 g/mol, XLogP of 3.95, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,5S)-2-benzyl-4-oxo-6-phenyl-5-[(2-phenylacetyl)amino]hexanoate is sourced from PubChem (CID 162042256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).