[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-benzamido-3-phenylpropanoate

C29H30N2O5 — CID 43030429

IUPAC[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-benzamido-3-phenylpropanoate
SMILESCC(=O)NCCCc1ccc(C(=O)COC(=O)C(Cc2ccccc2)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C29H30N2O5/c1-21(32)30-18-8-11-22-14-16-24(17-15-22)27(33)20-36-29(35)26(19-23-9-4-2-5-10-23)31-28(34)25-12-6-3-7-13-25/h2-7,9-10,12-17,26H,8,11,18-20H2,1H3,(H,30,32)(H,31,34)
InChIKeyZWPRYYPEIQPHSD-UHFFFAOYSA-N
MW486.57 g/mol
LogP3.52
Rot. Bonds12

About [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-benzamido-3-phenylpropanoate

[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-benzamido-3-phenylpropanoate (PubChem CID 43030429) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-benzamido-3-phenylpropanoate.

Molecular Properties

Compound Name[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-benzamido-3-phenylpropanoate
PubChem CID43030429
Molecular FormulaC29H30N2O5
Molecular Weight486.57 g/mol
Exact Mass486.22
IUPAC Name[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-benzamido-3-phenylpropanoate
SMILESCC(=O)NCCCc1ccc(C(=O)COC(=O)C(Cc2ccccc2)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C29H30N2O5/c1-21(32)30-18-8-11-22-14-16-24(17-15-22)27(33)20-36-29(35)26(19-23-9-4-2-5-10-23)31-28(34)25-12-6-3-7-13-25/h2-7,9-10,12-17,26H,8,11,18-20H2,1H3,(H,30,32)(H,31,34)
InChIKeyZWPRYYPEIQPHSD-UHFFFAOYSA-N
XLogP3.52
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

phenacyl (2S)-2-[(4-chlorobenzoyl)amino]-3-phenylpropanoate
CID 40796590
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-phenylpropanoate
CID 7627427
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3,3-diphenylpropanoate
CID 46817553
[2-(ethylamino)-2-oxoethyl] (2R)-2-benzamido-3-phenylpropanoate
CID 2582560
[2-(4-fluorophenyl)-2-oxoethyl] 2-acetamido-3-phenylpropanoate
CID 2913195
[2-(2-methylpropylamino)-2-oxoethyl] (2R)-2-benzamido-3-phenylpropanoate
CID 2582572
[2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-acetamido-3-phenylpropanoate
CID 7371261
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate
CID 9491599
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-hydroxybenzoate
CID 7626635
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate
CID 2582585
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 30996024
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-phenylthiophene-2-carboxylate
CID 30995237

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-benzamido-3-phenylpropanoate?
The IUPAC name of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-benzamido-3-phenylpropanoate (CID 43030429) is [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-benzamido-3-phenylpropanoate.
What is the SMILES notation for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-benzamido-3-phenylpropanoate?
The canonical SMILES for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-benzamido-3-phenylpropanoate is CC(=O)NCCCc1ccc(C(=O)COC(=O)C(Cc2ccccc2)NC(=O)c2ccccc2)cc1.
What is the InChIKey of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-benzamido-3-phenylpropanoate?
The InChIKey is ZWPRYYPEIQPHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O5/c1-21(32)30-18-8-11-22-14-16-24(17-15-22)27(33)20-36-29(35)26(19-23-9-4-2-5-10-23)31-28(34)25-12-6-3-7-13-25/h2-7,9-10,12-17,26H,8,11,18-20H2,1H3,(H,30,32)(H,31,34).
What are the key properties of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-benzamido-3-phenylpropanoate?
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-benzamido-3-phenylpropanoate has a molecular weight of 486.57 g/mol, XLogP of 3.52, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-benzamido-3-phenylpropanoate is sourced from PubChem (CID 43030429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).