(2S)-2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

C29H30BrClN2O3 — CID 100527999

IUPAC(2S)-2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESO=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)COc1cccc(Cl)c1
InChIInChI=1S/C29H30BrClN2O3/c30-23-15-13-22(14-16-23)19-33(28(34)20-36-26-12-6-9-24(31)18-26)27(17-21-7-2-1-3-8-21)29(35)32-25-10-4-5-11-25/h1-3,6-9,12-16,18,25,27H,4-5,10-11,17,19-20H2,(H,32,35)/t27-/m0/s1
InChIKeyXAQROFASCGXYMM-MHZLTWQESA-N
MW569.93 g/mol
LogP6.18
Rot. Bonds10

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

(2S)-2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 100527999) has the molecular formula C29H30BrClN2O3 and a molecular weight of 569.93 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID100527999
Molecular FormulaC29H30BrClN2O3
Molecular Weight569.93 g/mol
Exact Mass568.11
IUPAC Name(2S)-2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESO=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)COc1cccc(Cl)c1
InChIInChI=1S/C29H30BrClN2O3/c30-23-15-13-22(14-16-23)19-33(28(34)20-36-26-12-6-9-24(31)18-26)27(17-21-7-2-1-3-8-21)29(35)32-25-10-4-5-11-25/h1-3,6-9,12-16,18,25,27H,4-5,10-11,17,19-20H2,(H,32,35)/t27-/m0/s1
InChIKeyXAQROFASCGXYMM-MHZLTWQESA-N
XLogP6.18
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.93
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100507174
2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132621595
2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132625980
2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175810
(2R)-2-[(4-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100508421
(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100536670
(2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100513384
2-[[2-(3-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133252441
(2R)-2-[[2-(4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100504153
2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259269
(2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100502428
(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100598549

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 100527999) is (2S)-2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)COc1cccc(Cl)c1.
What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is XAQROFASCGXYMM-MHZLTWQESA-N. The full InChI is InChI=1S/C29H30BrClN2O3/c30-23-15-13-22(14-16-23)19-33(28(34)20-36-26-12-6-9-24(31)18-26)27(17-21-7-2-1-3-8-21)29(35)32-25-10-4-5-11-25/h1-3,6-9,12-16,18,25,27H,4-5,10-11,17,19-20H2,(H,32,35)/t27-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
(2S)-2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 569.93 g/mol, XLogP of 6.18, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 100527999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).