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

C23H27BrCl2N2O2S — CID 100571834

IUPAC(2S)-2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H27BrCl2N2O2S/c1-3-4-10-27-23(30)16(2)28(13-17-6-5-7-19(24)11-17)22(29)15-31-14-18-8-9-20(25)12-21(18)26/h5-9,11-12,16H,3-4,10,13-15H2,1-2H3,(H,27,30)/t16-/m0/s1
InChIKeyUCWKWGLSQUQWBE-INIZCTEOSA-N
MW546.36 g/mol
LogP6.32
Rot. Bonds11

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

(2S)-2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide (PubChem CID 100571834) has the molecular formula C23H27BrCl2N2O2S and a molecular weight of 546.36 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
PubChem CID100571834
Molecular FormulaC23H27BrCl2N2O2S
Molecular Weight546.36 g/mol
Exact Mass544.04
IUPAC Name(2S)-2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H27BrCl2N2O2S/c1-3-4-10-27-23(30)16(2)28(13-17-6-5-7-19(24)11-17)22(29)15-31-14-18-8-9-20(25)12-21(18)26/h5-9,11-12,16H,3-4,10,13-15H2,1-2H3,(H,27,30)/t16-/m0/s1
InChIKeyUCWKWGLSQUQWBE-INIZCTEOSA-N
XLogP6.32
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.36
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(3-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
CID 100571809
(2R)-2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 100565043
N-butyl-2-[(3-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 133192107
(2S)-2-[(3-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100725277
2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132634516
(2S)-2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-butylpropanamide
CID 100565407
N-butyl-2-[(3-chlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 133258031
2-[(4-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
CID 133152084
2-[(3-bromophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
CID 133151768
N-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153384
(2S)-2-[(3-bromophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100725307
2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132676901

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide?
The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide (CID 100571834) is (2S)-2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide.
What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide?
The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide is CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(Cl)cc1Cl.
What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide?
The InChIKey is UCWKWGLSQUQWBE-INIZCTEOSA-N. The full InChI is InChI=1S/C23H27BrCl2N2O2S/c1-3-4-10-27-23(30)16(2)28(13-17-6-5-7-19(24)11-17)22(29)15-31-14-18-8-9-20(25)12-21(18)26/h5-9,11-12,16H,3-4,10,13-15H2,1-2H3,(H,27,30)/t16-/m0/s1.
What are the key properties of (2S)-2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide?
(2S)-2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide has a molecular weight of 546.36 g/mol, XLogP of 6.32, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide is sourced from PubChem (CID 100571834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).