ethyl 5-oxo-3,5-diphenyl-2-[[(1S)-1-phenylethyl]carbamoyl]pentanoate

C28H29NO4 — CID 70677493

IUPACethyl 5-oxo-3,5-diphenyl-2-[[(1S)-1-phenylethyl]carbamoyl]pentanoate
SMILESCCOC(=O)C(C(=O)N[C@@H](C)c1ccccc1)C(CC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H29NO4/c1-3-33-28(32)26(27(31)29-20(2)21-13-7-4-8-14-21)24(22-15-9-5-10-16-22)19-25(30)23-17-11-6-12-18-23/h4-18,20,24,26H,3,19H2,1-2H3,(H,29,31)/t20-,24?,26?/m0/s1
InChIKeyKDKPRPKLNDTQRB-IGDXQIGKSA-N
MW443.54 g/mol
LogP5.10
Rot. Bonds10

About ethyl 5-oxo-3,5-diphenyl-2-[[(1S)-1-phenylethyl]carbamoyl]pentanoate

ethyl 5-oxo-3,5-diphenyl-2-[[(1S)-1-phenylethyl]carbamoyl]pentanoate (PubChem CID 70677493) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is ethyl 5-oxo-3,5-diphenyl-2-[[(1S)-1-phenylethyl]carbamoyl]pentanoate.

Molecular Properties

Compound Nameethyl 5-oxo-3,5-diphenyl-2-[[(1S)-1-phenylethyl]carbamoyl]pentanoate
PubChem CID70677493
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Nameethyl 5-oxo-3,5-diphenyl-2-[[(1S)-1-phenylethyl]carbamoyl]pentanoate
SMILESCCOC(=O)C(C(=O)N[C@@H](C)c1ccccc1)C(CC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H29NO4/c1-3-33-28(32)26(27(31)29-20(2)21-13-7-4-8-14-21)24(22-15-9-5-10-16-22)19-25(30)23-17-11-6-12-18-23/h4-18,20,24,26H,3,19H2,1-2H3,(H,29,31)/t20-,24?,26?/m0/s1
InChIKeyKDKPRPKLNDTQRB-IGDXQIGKSA-N
XLogP5.10
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-3-oxo-3-[[(1R)-1-phenylethyl]amino]propanoate
CID 104877608
diethyl 2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 97304069
1-O,1-O-diethyl 3-O-methyl (2R)-2-phenylpropane-1,1,3-tricarboxylate
CID 102323443
diethyl 2-[(1S)-3-oxo-1-phenylbutyl]propanedioate
CID 11771185
ethyl 2-cyano-5-oxo-3,5-diphenylpentanoate
CID 11088527
methyl (3S)-2-methyl-5-oxo-3,5-diphenylpentanoate
CID 58174664
2-amino-3-methyl-N-(1-phenylethyl)pentanamide
CID 21475942
(2S,3S)-2-amino-3-methyl-N-[(1R)-1-phenylethyl]pentanamide
CID 11565273
ethyl (2S)-2-[[(1R)-1-phenylethyl]carbamoylamino]propanoate
CID 10084171
(2S,3S)-2-amino-3-methyl-N-[(1R)-1-phenylethyl]pentanamide;hydrochloride
CID 11565272
diethyl 2-[(1R)-1,3-bis(4-fluorophenyl)-3-oxopropyl]propanedioate
CID 101413948
ethyl N-[2-oxo-2-(1-phenylethylamino)ethyl]carbamate
CID 47187222

Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxo-3,5-diphenyl-2-[[(1S)-1-phenylethyl]carbamoyl]pentanoate?
The IUPAC name of ethyl 5-oxo-3,5-diphenyl-2-[[(1S)-1-phenylethyl]carbamoyl]pentanoate (CID 70677493) is ethyl 5-oxo-3,5-diphenyl-2-[[(1S)-1-phenylethyl]carbamoyl]pentanoate.
What is the SMILES notation for ethyl 5-oxo-3,5-diphenyl-2-[[(1S)-1-phenylethyl]carbamoyl]pentanoate?
The canonical SMILES for ethyl 5-oxo-3,5-diphenyl-2-[[(1S)-1-phenylethyl]carbamoyl]pentanoate is CCOC(=O)C(C(=O)N[C@@H](C)c1ccccc1)C(CC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 5-oxo-3,5-diphenyl-2-[[(1S)-1-phenylethyl]carbamoyl]pentanoate?
The InChIKey is KDKPRPKLNDTQRB-IGDXQIGKSA-N. The full InChI is InChI=1S/C28H29NO4/c1-3-33-28(32)26(27(31)29-20(2)21-13-7-4-8-14-21)24(22-15-9-5-10-16-22)19-25(30)23-17-11-6-12-18-23/h4-18,20,24,26H,3,19H2,1-2H3,(H,29,31)/t20-,24?,26?/m0/s1.
What are the key properties of ethyl 5-oxo-3,5-diphenyl-2-[[(1S)-1-phenylethyl]carbamoyl]pentanoate?
ethyl 5-oxo-3,5-diphenyl-2-[[(1S)-1-phenylethyl]carbamoyl]pentanoate has a molecular weight of 443.54 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxo-3,5-diphenyl-2-[[(1S)-1-phenylethyl]carbamoyl]pentanoate is sourced from PubChem (CID 70677493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).