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

C27H28Cl2N2O2S — CID 100673430

IUPAC(2S)-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H28Cl2N2O2S/c1-19-8-6-7-11-21(19)16-31(25(27(33)30-2)14-20-9-4-3-5-10-20)26(32)18-34-17-22-12-13-23(28)15-24(22)29/h3-13,15,25H,14,16-18H2,1-2H3,(H,30,33)/t25-/m0/s1
InChIKeyFBAUAFKAPMIBKJ-VWLOTQADSA-N
MW515.51 g/mol
LogP5.92
Rot. Bonds10

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

(2S)-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 100673430) has the molecular formula C27H28Cl2N2O2S and a molecular weight of 515.51 g/mol. Its IUPAC name is (2S)-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID100673430
Molecular FormulaC27H28Cl2N2O2S
Molecular Weight515.51 g/mol
Exact Mass514.12
IUPAC Name(2S)-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H28Cl2N2O2S/c1-19-8-6-7-11-21(19)16-31(25(27(33)30-2)14-20-9-4-3-5-10-20)26(32)18-34-17-22-12-13-23(28)15-24(22)29/h3-13,15,25H,14,16-18H2,1-2H3,(H,30,33)/t25-/m0/s1
InChIKeyFBAUAFKAPMIBKJ-VWLOTQADSA-N
XLogP5.92
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.51
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[benzyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100664703
(2S)-2-[(3-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100700705
2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132632029
2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132671814
N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133253474
2-[(2-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192643
2-[(2,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132623825
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132629243
2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132676899
(2S)-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100683090
(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100641235
(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100648682

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (CID 100673430) is (2S)-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1Cl.
What is the InChIKey of (2S)-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is FBAUAFKAPMIBKJ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H28Cl2N2O2S/c1-19-8-6-7-11-21(19)16-31(25(27(33)30-2)14-20-9-4-3-5-10-20)26(32)18-34-17-22-12-13-23(28)15-24(22)29/h3-13,15,25H,14,16-18H2,1-2H3,(H,30,33)/t25-/m0/s1.
What are the key properties of (2S)-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
(2S)-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 515.51 g/mol, XLogP of 5.92, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 100673430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).