(2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide

C30H33FN2O4 — CID 100513841

IUPAC(2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide
SMILESCOc1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C30H33FN2O4/c1-36-26-15-17-27(18-16-26)37-21-29(34)33(20-23-11-13-24(31)14-12-23)28(19-22-7-3-2-4-8-22)30(35)32-25-9-5-6-10-25/h2-4,7-8,11-18,25,28H,5-6,9-10,19-21H2,1H3,(H,32,35)/t28-/m0/s1
InChIKeyDJMCSOROZGDIBR-NDEPHWFRSA-N
MW504.60 g/mol
LogP4.91
Rot. Bonds11

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

(2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide (PubChem CID 100513841) has the molecular formula C30H33FN2O4 and a molecular weight of 504.60 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide
PubChem CID100513841
Molecular FormulaC30H33FN2O4
Molecular Weight504.60 g/mol
Exact Mass504.24
IUPAC Name(2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide
SMILESCOc1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C30H33FN2O4/c1-36-26-15-17-27(18-16-26)37-21-29(34)33(20-23-11-13-24(31)14-12-23)28(19-22-7-3-2-4-8-22)30(35)32-25-9-5-6-10-25/h2-4,7-8,11-18,25,28H,5-6,9-10,19-21H2,1H3,(H,32,35)/t28-/m0/s1
InChIKeyDJMCSOROZGDIBR-NDEPHWFRSA-N
XLogP4.91
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.60
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100517235
N-cyclohexyl-2-[[2-(4-methoxyphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133176572
(2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide
CID 100517790
(2R)-2-[(4-chlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100605866
(2S)-2-[(4-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100633054
(2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100513860
(2R)-N-cyclopentyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100516694
(2R)-N-cyclohexyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100619058
(2R)-N-cyclohexyl-2-[[2-(4-fluorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100600902
(2S)-2-[benzyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100574698
2-[benzyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175814
2-[benzyl-[2-(4-fluorophenoxy)acetyl]amino]-N-cyclohexylbutanamide
CID 132610374

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide (CID 100513841) is (2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide is COc1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1.
What is the InChIKey of (2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide?
The InChIKey is DJMCSOROZGDIBR-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H33FN2O4/c1-36-26-15-17-27(18-16-26)37-21-29(34)33(20-23-11-13-24(31)14-12-23)28(19-22-7-3-2-4-8-22)30(35)32-25-9-5-6-10-25/h2-4,7-8,11-18,25,28H,5-6,9-10,19-21H2,1H3,(H,32,35)/t28-/m0/s1.
What are the key properties of (2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide?
(2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide has a molecular weight of 504.60 g/mol, XLogP of 4.91, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100513841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).