2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide

C29H32BrClN2O2S — CID 133148100

IUPAC2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(Br)cc1
InChIInChI=1S/C29H32BrClN2O2S/c1-29(2,3)32-28(35)26(17-21-8-5-4-6-9-21)33(18-23-10-7-11-25(31)16-23)27(34)20-36-19-22-12-14-24(30)15-13-22/h4-16,26H,17-20H2,1-3H3,(H,32,35)
InChIKeyDGNOTOIGNYTQPN-UHFFFAOYSA-N
MW588.01 g/mol
LogP6.89
Rot. Bonds10

About 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide

2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (PubChem CID 133148100) has the molecular formula C29H32BrClN2O2S and a molecular weight of 588.01 g/mol. Its IUPAC name is 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
PubChem CID133148100
Molecular FormulaC29H32BrClN2O2S
Molecular Weight588.01 g/mol
Exact Mass586.11
IUPAC Name2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(Br)cc1
InChIInChI=1S/C29H32BrClN2O2S/c1-29(2,3)32-28(35)26(17-21-8-5-4-6-9-21)33(18-23-10-7-11-25(31)16-23)27(34)20-36-19-22-12-14-24(30)15-13-22/h4-16,26H,17-20H2,1-3H3,(H,32,35)
InChIKeyDGNOTOIGNYTQPN-UHFFFAOYSA-N
XLogP6.89
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.01
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-benzylsulfanylacetyl)-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133148084
N-tert-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147097
2-[(3-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133193033
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
2-[(3-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132617400
(2R)-2-[(4-bromophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100633465
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133193195
2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132638914
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132725556
2-[(4-bromophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257622

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (CID 133148100) is 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is CC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(Br)cc1.
What is the InChIKey of 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The InChIKey is DGNOTOIGNYTQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrClN2O2S/c1-29(2,3)32-28(35)26(17-21-8-5-4-6-9-21)33(18-23-10-7-11-25(31)16-23)27(34)20-36-19-22-12-14-24(30)15-13-22/h4-16,26H,17-20H2,1-3H3,(H,32,35).
What are the key properties of 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide has a molecular weight of 588.01 g/mol, XLogP of 6.89, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is sourced from PubChem (CID 133148100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).