(2S)-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C30H34Cl2N2O2S — CID 100746084

IUPAC(2S)-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCc1cccc(CN(C(=O)CSCc2c(Cl)cccc2Cl)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1
InChIInChI=1S/C30H34Cl2N2O2S/c1-21(2)17-33-30(36)28(16-23-10-5-4-6-11-23)34(18-24-12-7-9-22(3)15-24)29(35)20-37-19-25-26(31)13-8-14-27(25)32/h4-15,21,28H,16-20H2,1-3H3,(H,33,36)/t28-/m0/s1
InChIKeyJYSINXALOLBJCR-NDEPHWFRSA-N
MW557.59 g/mol
LogP6.95
Rot. Bonds12

About (2S)-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

(2S)-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 100746084) has the molecular formula C30H34Cl2N2O2S and a molecular weight of 557.59 g/mol. Its IUPAC name is (2S)-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID100746084
Molecular FormulaC30H34Cl2N2O2S
Molecular Weight557.59 g/mol
Exact Mass556.17
IUPAC Name(2S)-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCc1cccc(CN(C(=O)CSCc2c(Cl)cccc2Cl)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1
InChIInChI=1S/C30H34Cl2N2O2S/c1-21(2)17-33-30(36)28(16-23-10-5-4-6-11-23)34(18-24-12-7-9-22(3)15-24)29(35)20-37-19-25-26(31)13-8-14-27(25)32/h4-15,21,28H,16-20H2,1-3H3,(H,33,36)/t28-/m0/s1
InChIKeyJYSINXALOLBJCR-NDEPHWFRSA-N
XLogP6.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.59
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[benzyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133211922
(2S)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100746014
(2R)-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100745974
(2R)-N-butyl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100591997
(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100705797
2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132625760
2-[(3-methoxyphenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133225577
(2R)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100742494
2-[(2-methylphenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133232819
(2S)-N-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100599010
2-[(2-chlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132620533
(2S)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100689402

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 100746084) is (2S)-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is Cc1cccc(CN(C(=O)CSCc2c(Cl)cccc2Cl)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1.
What is the InChIKey of (2S)-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is JYSINXALOLBJCR-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H34Cl2N2O2S/c1-21(2)17-33-30(36)28(16-23-10-5-4-6-11-23)34(18-24-12-7-9-22(3)15-24)29(35)20-37-19-25-26(31)13-8-14-27(25)32/h4-15,21,28H,16-20H2,1-3H3,(H,33,36)/t28-/m0/s1.
What are the key properties of (2S)-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
(2S)-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 557.59 g/mol, XLogP of 6.95, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 100746084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).