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

C30H33FN2O4 — CID 100513860

IUPAC(2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide
SMILESCOc1ccccc1OCC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1
InChIInChI=1S/C30H33FN2O4/c1-36-27-13-7-8-14-28(27)37-21-29(34)33(20-23-15-17-24(31)18-16-23)26(19-22-9-3-2-4-10-22)30(35)32-25-11-5-6-12-25/h2-4,7-10,13-18,25-26H,5-6,11-12,19-21H2,1H3,(H,32,35)/t26-/m0/s1
InChIKeyXZZRVAMWHZVDMO-SANMLTNESA-N
MW504.60 g/mol
LogP4.91
Rot. Bonds11

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

(2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide (PubChem CID 100513860) 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-(2-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide
PubChem CID100513860
Molecular FormulaC30H33FN2O4
Molecular Weight504.60 g/mol
Exact Mass504.24
IUPAC Name(2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide
SMILESCOc1ccccc1OCC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1
InChIInChI=1S/C30H33FN2O4/c1-36-27-13-7-8-14-28(27)37-21-29(34)33(20-23-15-17-24(31)18-16-23)26(19-22-9-3-2-4-10-22)30(35)32-25-11-5-6-12-25/h2-4,7-10,13-18,25-26H,5-6,11-12,19-21H2,1H3,(H,32,35)/t26-/m0/s1
InChIKeyXZZRVAMWHZVDMO-SANMLTNESA-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)-2-[(4-bromophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100523641
(2R)-2-[(4-chlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100600739
(2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100513841
(2R)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100622413
2-[benzyl-[2-(2-fluorophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175884
(2R)-N-cyclopentyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100516694
(2S)-N-cyclohexyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100620889
(2R)-N-cyclohexyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100619058
(2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100517235
(2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide
CID 100517790
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249082
(2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100513883

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide (CID 100513860) is (2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide is COc1ccccc1OCC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1.
What is the InChIKey of (2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide?
The InChIKey is XZZRVAMWHZVDMO-SANMLTNESA-N. The full InChI is InChI=1S/C30H33FN2O4/c1-36-27-13-7-8-14-28(27)37-21-29(34)33(20-23-15-17-24(31)18-16-23)26(19-22-9-3-2-4-10-22)30(35)32-25-11-5-6-12-25/h2-4,7-10,13-18,25-26H,5-6,11-12,19-21H2,1H3,(H,32,35)/t26-/m0/s1.
What are the key properties of (2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide?
(2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-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-(2-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100513860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).