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

C29H30ClFN2O3 — CID 100513384

IUPAC(2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESO=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cccc(Cl)c1
InChIInChI=1S/C29H30ClFN2O3/c30-23-12-8-15-25(18-23)36-20-28(34)33(19-22-11-4-7-16-26(22)31)27(17-21-9-2-1-3-10-21)29(35)32-24-13-5-6-14-24/h1-4,7-12,15-16,18,24,27H,5-6,13-14,17,19-20H2,(H,32,35)/t27-/m0/s1
InChIKeySXPOJHBDVSDYQS-MHZLTWQESA-N
MW509.02 g/mol
LogP5.56
Rot. Bonds10

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

(2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 100513384) has the molecular formula C29H30ClFN2O3 and a molecular weight of 509.02 g/mol. Its IUPAC name is (2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID100513384
Molecular FormulaC29H30ClFN2O3
Molecular Weight509.02 g/mol
Exact Mass508.19
IUPAC Name(2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESO=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cccc(Cl)c1
InChIInChI=1S/C29H30ClFN2O3/c30-23-12-8-15-25(18-23)36-20-28(34)33(19-22-11-4-7-16-26(22)31)27(17-21-9-2-1-3-10-21)29(35)32-24-13-5-6-14-24/h1-4,7-12,15-16,18,24,27H,5-6,13-14,17,19-20H2,(H,32,35)/t27-/m0/s1
InChIKeySXPOJHBDVSDYQS-MHZLTWQESA-N
XLogP5.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.02
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(3-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133252441
2-[[2-(3-chlorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177278
N-cyclopentyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133248738
2-[[2-(3-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133174937
(2R)-2-[[2-(3-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100559317
(2S)-2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100527999
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133251217
(2S)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100509148
2-[(2-chlorophenyl)methyl-(2-phenoxyacetyl)amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247502
(2R)-2-[(4-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100508421
(2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100610238
(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100606439

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 100513384) is (2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cccc(Cl)c1.
What is the InChIKey of (2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is SXPOJHBDVSDYQS-MHZLTWQESA-N. The full InChI is InChI=1S/C29H30ClFN2O3/c30-23-12-8-15-25(18-23)36-20-28(34)33(19-22-11-4-7-16-26(22)31)27(17-21-9-2-1-3-10-21)29(35)32-24-13-5-6-14-24/h1-4,7-12,15-16,18,24,27H,5-6,13-14,17,19-20H2,(H,32,35)/t27-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
(2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 509.02 g/mol, XLogP of 5.56, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 100513384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).