(2S)-2-[(4-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

C29H29BrCl2N2O2 — CID 100528298

IUPAC(2S)-2-[(4-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESO=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C29H29BrCl2N2O2/c30-22-15-13-21(14-16-22)19-34(28(35)18-24-25(31)11-6-12-26(24)32)27(17-20-7-2-1-3-8-20)29(36)33-23-9-4-5-10-23/h1-3,6-8,11-16,23,27H,4-5,9-10,17-19H2,(H,33,36)/t27-/m0/s1
InChIKeyJVNFZSJFSLKWAZ-MHZLTWQESA-N
MW588.37 g/mol
LogP7.00
Rot. Bonds9

About (2S)-2-[(4-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

(2S)-2-[(4-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 100528298) has the molecular formula C29H29BrCl2N2O2 and a molecular weight of 588.37 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID100528298
Molecular FormulaC29H29BrCl2N2O2
Molecular Weight588.37 g/mol
Exact Mass586.08
IUPAC Name(2S)-2-[(4-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESO=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C29H29BrCl2N2O2/c30-22-15-13-21(14-16-22)19-34(28(35)18-24-25(31)11-6-12-26(24)32)27(17-20-7-2-1-3-8-20)29(36)33-23-9-4-5-10-23/h1-3,6-8,11-16,23,27H,4-5,9-10,17-19H2,(H,33,36)/t27-/m0/s1
InChIKeyJVNFZSJFSLKWAZ-MHZLTWQESA-N
XLogP7.00
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.37
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133250910
2-[(3-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253125
N-cyclohexyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133252793
(2S)-2-[(4-bromophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100523973
2-[(4-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133254851
(2R)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100508738
(2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100606135
(2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100523401
N-cyclopentyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133263993
2-[[2-(2-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177873
(2S)-2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide
CID 100504223
(2S)-2-[(4-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100633413

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 100528298) is (2S)-2-[(4-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)Cc1c(Cl)cccc1Cl.
What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is JVNFZSJFSLKWAZ-MHZLTWQESA-N. The full InChI is InChI=1S/C29H29BrCl2N2O2/c30-22-15-13-21(14-16-22)19-34(28(35)18-24-25(31)11-6-12-26(24)32)27(17-20-7-2-1-3-8-20)29(36)33-23-9-4-5-10-23/h1-3,6-8,11-16,23,27H,4-5,9-10,17-19H2,(H,33,36)/t27-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
(2S)-2-[(4-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 588.37 g/mol, XLogP of 7.00, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 100528298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).