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

C29H33ClN2O2S — CID 133195795

IUPAC2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCc1cccc(CN(C(=O)CSCc2cccc(Cl)c2)C(Cc2ccccc2)C(=O)NC(C)C)c1
InChIInChI=1S/C29H33ClN2O2S/c1-21(2)31-29(34)27(17-23-10-5-4-6-11-23)32(18-24-12-7-9-22(3)15-24)28(33)20-35-19-25-13-8-14-26(30)16-25/h4-16,21,27H,17-20H2,1-3H3,(H,31,34)
InChIKeyYILGYYPNSOTFMO-UHFFFAOYSA-N
MW509.12 g/mol
LogP6.05
Rot. Bonds11

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

2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 133195795) has the molecular formula C29H33ClN2O2S and a molecular weight of 509.12 g/mol. Its IUPAC name is 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID133195795
Molecular FormulaC29H33ClN2O2S
Molecular Weight509.12 g/mol
Exact Mass508.20
IUPAC Name2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCc1cccc(CN(C(=O)CSCc2cccc(Cl)c2)C(Cc2ccccc2)C(=O)NC(C)C)c1
InChIInChI=1S/C29H33ClN2O2S/c1-21(2)31-29(34)27(17-23-10-5-4-6-11-23)32(18-24-12-7-9-22(3)15-24)28(33)20-35-19-25-13-8-14-26(30)16-25/h4-16,21,27H,17-20H2,1-3H3,(H,31,34)
InChIKeyYILGYYPNSOTFMO-UHFFFAOYSA-N
XLogP6.05
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.12
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(3-chlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100500664
2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195792
(2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100512660
(2R)-2-[(4-fluorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100517297
(2R)-2-[(4-bromophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100528390
(2S)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100746014
(2R)-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100501094
N-butan-2-yl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133227716
2-[3-benzylsulfanylpropanoyl-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133196041
(2S)-2-[(3-chlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100718634
N-butyl-2-[(3-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133258664
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-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 133195795) is 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is Cc1cccc(CN(C(=O)CSCc2cccc(Cl)c2)C(Cc2ccccc2)C(=O)NC(C)C)c1.
What is the InChIKey of 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is YILGYYPNSOTFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN2O2S/c1-21(2)31-29(34)27(17-23-10-5-4-6-11-23)32(18-24-12-7-9-22(3)15-24)28(33)20-35-19-25-13-8-14-26(30)16-25/h4-16,21,27H,17-20H2,1-3H3,(H,31,34).
What are the key properties of 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 509.12 g/mol, XLogP of 6.05, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 133195795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).