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

C30H31BrCl2N2O2S — CID 100523973

IUPAC(2S)-2-[(4-bromophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESO=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CSCc1c(Cl)cccc1Cl
InChIInChI=1S/C30H31BrCl2N2O2S/c31-23-15-13-22(14-16-23)18-35(29(36)20-38-19-25-26(32)11-6-12-27(25)33)28(17-21-7-2-1-3-8-21)30(37)34-24-9-4-5-10-24/h1-3,6-8,11-16,24,28H,4-5,9-10,17-20H2,(H,34,37)/t28-/m0/s1
InChIKeyNHAYZFPYLICIQI-NDEPHWFRSA-N
MW634.47 g/mol
LogP7.69
Rot. Bonds11

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

(2S)-2-[(4-bromophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 100523973) has the molecular formula C30H31BrCl2N2O2S and a molecular weight of 634.47 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID100523973
Molecular FormulaC30H31BrCl2N2O2S
Molecular Weight634.47 g/mol
Exact Mass632.07
IUPAC Name(2S)-2-[(4-bromophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESO=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CSCc1c(Cl)cccc1Cl
InChIInChI=1S/C30H31BrCl2N2O2S/c31-23-15-13-22(14-16-23)18-35(29(36)20-38-19-25-26(32)11-6-12-27(25)33)28(17-21-7-2-1-3-8-21)30(37)34-24-9-4-5-10-24/h1-3,6-8,11-16,24,28H,4-5,9-10,17-20H2,(H,34,37)/t28-/m0/s1
InChIKeyNHAYZFPYLICIQI-NDEPHWFRSA-N
XLogP7.69
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.47
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(4-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100633413
(2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100538862
(2S)-2-[(2-benzylsulfanylacetyl)-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100633275
(2S)-2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100633822
2-[(3-chlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247858
2-[(4-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133250910
(2S)-2-[(4-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100528298
(2R)-2-[(4-bromophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100633465
2-[(4-bromophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132632033
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177579
(2S)-2-[(4-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100527900
2-[(3-bromophenyl)methyl-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133252823

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 100523973) is (2S)-2-[(4-bromophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CSCc1c(Cl)cccc1Cl.
What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is NHAYZFPYLICIQI-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H31BrCl2N2O2S/c31-23-15-13-22(14-16-23)18-35(29(36)20-38-19-25-26(32)11-6-12-27(25)33)28(17-21-7-2-1-3-8-21)30(37)34-24-9-4-5-10-24/h1-3,6-8,11-16,24,28H,4-5,9-10,17-20H2,(H,34,37)/t28-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
(2S)-2-[(4-bromophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 634.47 g/mol, XLogP of 7.69, 11 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-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 100523973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).