2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C29H32Cl2N2O2S — CID 133195464

IUPAC2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCc1ccccc1CN(C(=O)CSCc1c(Cl)cccc1Cl)C(Cc1ccccc1)C(=O)NC(C)C
InChIInChI=1S/C29H32Cl2N2O2S/c1-20(2)32-29(35)27(16-22-11-5-4-6-12-22)33(17-23-13-8-7-10-21(23)3)28(34)19-36-18-24-25(30)14-9-15-26(24)31/h4-15,20,27H,16-19H2,1-3H3,(H,32,35)
InChIKeyQEICRVRFJMKDPG-UHFFFAOYSA-N
MW543.56 g/mol
LogP6.70
Rot. Bonds11

About 2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 133195464) has the molecular formula C29H32Cl2N2O2S and a molecular weight of 543.56 g/mol. Its IUPAC name is 2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID133195464
Molecular FormulaC29H32Cl2N2O2S
Molecular Weight543.56 g/mol
Exact Mass542.16
IUPAC Name2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCc1ccccc1CN(C(=O)CSCc1c(Cl)cccc1Cl)C(Cc1ccccc1)C(=O)NC(C)C
InChIInChI=1S/C29H32Cl2N2O2S/c1-20(2)32-29(35)27(16-22-11-5-4-6-12-22)33(17-23-13-8-7-10-21(23)3)28(34)19-36-18-24-25(30)14-9-15-26(24)31/h4-15,20,27H,16-19H2,1-3H3,(H,32,35)
InChIKeyQEICRVRFJMKDPG-UHFFFAOYSA-N
XLogP6.70
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.56
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100742494
2-[(2,6-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133154127
2-[(2,6-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133154152
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133151078
2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195715
2-[benzyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylbutanamide
CID 132676934
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133256579
2-[benzyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133211922
(2S)-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
CID 100568564
(2S)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100512876
N-butan-2-yl-2-[(2-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133227081
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133150736

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of 2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 133195464) is 2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is Cc1ccccc1CN(C(=O)CSCc1c(Cl)cccc1Cl)C(Cc1ccccc1)C(=O)NC(C)C.
What is the InChIKey of 2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is QEICRVRFJMKDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N2O2S/c1-20(2)32-29(35)27(16-22-11-5-4-6-12-22)33(17-23-13-8-7-10-21(23)3)28(34)19-36-18-24-25(30)14-9-15-26(24)31/h4-15,20,27H,16-19H2,1-3H3,(H,32,35).
What are the key properties of 2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 543.56 g/mol, XLogP of 6.70, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 133195464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).