2-[(2-benzylsulfanylacetyl)-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide

C29H33ClN2O2S — CID 133148084

IUPAC2-[(2-benzylsulfanylacetyl)-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1
InChIInChI=1S/C29H33ClN2O2S/c1-29(2,3)31-28(34)26(18-22-11-6-4-7-12-22)32(19-24-15-10-16-25(30)17-24)27(33)21-35-20-23-13-8-5-9-14-23/h4-17,26H,18-21H2,1-3H3,(H,31,34)
InChIKeySOBUGBQHVPDXLE-UHFFFAOYSA-N
MW509.12 g/mol
LogP6.13
Rot. Bonds10

About 2-[(2-benzylsulfanylacetyl)-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide

2-[(2-benzylsulfanylacetyl)-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (PubChem CID 133148084) has the molecular formula C29H33ClN2O2S and a molecular weight of 509.12 g/mol. Its IUPAC name is 2-[(2-benzylsulfanylacetyl)-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(2-benzylsulfanylacetyl)-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
PubChem CID133148084
Molecular FormulaC29H33ClN2O2S
Molecular Weight509.12 g/mol
Exact Mass508.20
IUPAC Name2-[(2-benzylsulfanylacetyl)-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1
InChIInChI=1S/C29H33ClN2O2S/c1-29(2,3)31-28(34)26(18-22-11-6-4-7-12-22)32(19-24-15-10-16-25(30)17-24)27(33)21-35-20-23-13-8-5-9-14-23/h4-17,26H,18-21H2,1-3H3,(H,31,34)
InChIKeySOBUGBQHVPDXLE-UHFFFAOYSA-N
XLogP6.13
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.12
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133148100
N-tert-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147097
N-tert-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133193539
2-[(2-benzylsulfanylacetyl)-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133227344
2-[(3-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132623510
N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]butanamide
CID 133148404
N-butyl-2-[(3-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133258664
2-[(3-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132617400
N-tert-butyl-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132719920
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133193195
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132725556
2-[(3-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133193033

Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzylsulfanylacetyl)-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The IUPAC name of 2-[(2-benzylsulfanylacetyl)-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (CID 133148084) is 2-[(2-benzylsulfanylacetyl)-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(2-benzylsulfanylacetyl)-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The canonical SMILES for 2-[(2-benzylsulfanylacetyl)-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is CC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1.
What is the InChIKey of 2-[(2-benzylsulfanylacetyl)-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The InChIKey is SOBUGBQHVPDXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN2O2S/c1-29(2,3)31-28(34)26(18-22-11-6-4-7-12-22)32(19-24-15-10-16-25(30)17-24)27(33)21-35-20-23-13-8-5-9-14-23/h4-17,26H,18-21H2,1-3H3,(H,31,34).
What are the key properties of 2-[(2-benzylsulfanylacetyl)-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
2-[(2-benzylsulfanylacetyl)-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide has a molecular weight of 509.12 g/mol, XLogP of 6.13, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzylsulfanylacetyl)-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is sourced from PubChem (CID 133148084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).