2-[(3,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C29H32Cl2N2O3S — CID 133150742

IUPAC2-[(3,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCOc1ccc(CSCC(=O)N(Cc2ccc(Cl)c(Cl)c2)C(Cc2ccccc2)C(=O)NC(C)C)cc1
InChIInChI=1S/C29H32Cl2N2O3S/c1-20(2)32-29(35)27(16-21-7-5-4-6-8-21)33(17-23-11-14-25(30)26(31)15-23)28(34)19-37-18-22-9-12-24(36-3)13-10-22/h4-15,20,27H,16-19H2,1-3H3,(H,32,35)
InChIKeyAIFBZJSUBQOGSC-UHFFFAOYSA-N
MW559.56 g/mol
LogP6.40
Rot. Bonds12

About 2-[(3,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

2-[(3,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 133150742) has the molecular formula C29H32Cl2N2O3S and a molecular weight of 559.56 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID133150742
Molecular FormulaC29H32Cl2N2O3S
Molecular Weight559.56 g/mol
Exact Mass558.15
IUPAC Name2-[(3,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCOc1ccc(CSCC(=O)N(Cc2ccc(Cl)c(Cl)c2)C(Cc2ccccc2)C(=O)NC(C)C)cc1
InChIInChI=1S/C29H32Cl2N2O3S/c1-20(2)32-29(35)27(16-21-7-5-4-6-8-21)33(17-23-11-14-25(30)26(31)15-23)28(34)19-37-18-22-9-12-24(36-3)13-10-22/h4-15,20,27H,16-19H2,1-3H3,(H,32,35)
InChIKeyAIFBZJSUBQOGSC-UHFFFAOYSA-N
XLogP6.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.56
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(4-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100501504
2-[(3,4-dichlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133150994
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100649994
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100650006
2-[(3,4-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133150726
(2S)-2-[(3-chlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100500664
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133150736
2-[(2,6-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133154127
(2S)-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100549797
(2R)-2-[[2-(3,4-dichlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100550845
N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133259639
2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133256570

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 133150742) is 2-[(3,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is COc1ccc(CSCC(=O)N(Cc2ccc(Cl)c(Cl)c2)C(Cc2ccccc2)C(=O)NC(C)C)cc1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is AIFBZJSUBQOGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N2O3S/c1-20(2)32-29(35)27(16-21-7-5-4-6-8-21)33(17-23-11-14-25(30)26(31)15-23)28(34)19-37-18-22-9-12-24(36-3)13-10-22/h4-15,20,27H,16-19H2,1-3H3,(H,32,35).
What are the key properties of 2-[(3,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
2-[(3,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 559.56 g/mol, XLogP of 6.40, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 133150742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).