(2S)-N-butyl-2-[[2-(4-ethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide

C30H35FN2O3 — CID 100660186

IUPAC(2S)-N-butyl-2-[[2-(4-ethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(CC)cc1
InChIInChI=1S/C30H35FN2O3/c1-3-5-19-32-30(35)28(20-24-9-7-6-8-10-24)33(21-25-11-15-26(31)16-12-25)29(34)22-36-27-17-13-23(4-2)14-18-27/h6-18,28H,3-5,19-22H2,1-2H3,(H,32,35)/t28-/m0/s1
InChIKeyFCEKPVQETLFGEI-NDEPHWFRSA-N
MW490.62 g/mol
LogP5.32
Rot. Bonds13

About (2S)-N-butyl-2-[[2-(4-ethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide

(2S)-N-butyl-2-[[2-(4-ethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100660186) has the molecular formula C30H35FN2O3 and a molecular weight of 490.62 g/mol. Its IUPAC name is (2S)-N-butyl-2-[[2-(4-ethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-butyl-2-[[2-(4-ethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID100660186
Molecular FormulaC30H35FN2O3
Molecular Weight490.62 g/mol
Exact Mass490.26
IUPAC Name(2S)-N-butyl-2-[[2-(4-ethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(CC)cc1
InChIInChI=1S/C30H35FN2O3/c1-3-5-19-32-30(35)28(20-24-9-7-6-8-10-24)33(21-25-11-15-26(31)16-12-25)29(34)22-36-27-17-13-23(4-2)14-18-27/h6-18,28H,3-5,19-22H2,1-2H3,(H,32,35)/t28-/m0/s1
InChIKeyFCEKPVQETLFGEI-NDEPHWFRSA-N
XLogP5.32
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.62
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[benzyl-[2-(4-ethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152644
(2S)-2-[(4-bromophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100678338
2-[[2-(4-ethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172805
N-butyl-2-[[2-(3,5-dimethoxyphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133232320
2-[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]-N-(3-hydroxypropyl)-3-phenylpropanamide
CID 133236162
(2S)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-3-phenylpropanamide
CID 100705947
(2R)-2-[benzyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100579080
N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133232392
2-[[2-(4-fluorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172875
(2S)-N-butyl-2-[(4-methylphenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide
CID 100598495
(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100704187
N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133204384

Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-2-[[2-(4-ethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-butyl-2-[[2-(4-ethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide (CID 100660186) is (2S)-N-butyl-2-[[2-(4-ethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-butyl-2-[[2-(4-ethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-butyl-2-[[2-(4-ethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(CC)cc1.
What is the InChIKey of (2S)-N-butyl-2-[[2-(4-ethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is FCEKPVQETLFGEI-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H35FN2O3/c1-3-5-19-32-30(35)28(20-24-9-7-6-8-10-24)33(21-25-11-15-26(31)16-12-25)29(34)22-36-27-17-13-23(4-2)14-18-27/h6-18,28H,3-5,19-22H2,1-2H3,(H,32,35)/t28-/m0/s1.
What are the key properties of (2S)-N-butyl-2-[[2-(4-ethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide?
(2S)-N-butyl-2-[[2-(4-ethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 490.62 g/mol, XLogP of 5.32, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-butyl-2-[[2-(4-ethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100660186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).