(2S)-2-[(4-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide

C23H28BrClN2O2S — CID 100731435

IUPAC(2S)-2-[(4-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccccc1Cl
InChIInChI=1S/C23H28BrClN2O2S/c1-16(2)12-26-23(29)17(3)27(13-18-8-10-20(24)11-9-18)22(28)15-30-14-19-6-4-5-7-21(19)25/h4-11,16-17H,12-15H2,1-3H3,(H,26,29)/t17-/m0/s1
InChIKeyZJXXPMPMGBWONA-KRWDZBQOSA-N
MW511.91 g/mol
LogP5.53
Rot. Bonds10

About (2S)-2-[(4-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide

(2S)-2-[(4-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 100731435) has the molecular formula C23H28BrClN2O2S and a molecular weight of 511.91 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID100731435
Molecular FormulaC23H28BrClN2O2S
Molecular Weight511.91 g/mol
Exact Mass510.07
IUPAC Name(2S)-2-[(4-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccccc1Cl
InChIInChI=1S/C23H28BrClN2O2S/c1-16(2)12-26-23(29)17(3)27(13-18-8-10-20(24)11-9-18)22(28)15-30-14-19-6-4-5-7-21(19)25/h4-11,16-17H,12-15H2,1-3H3,(H,26,29)/t17-/m0/s1
InChIKeyZJXXPMPMGBWONA-KRWDZBQOSA-N
XLogP5.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.91
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[benzyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132712267
2-[(4-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
CID 133152084
(2S)-2-[(3-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100725277
(2R)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100731392
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132720314
(2R)-2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100731615
(2R)-2-[(4-bromophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100736316
2-[(4-bromophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide
CID 133211862
2-[(4-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211842
(2S)-2-[(4-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100731416
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100670350
(2R)-2-[(4-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100672107

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide (CID 100731435) is (2S)-2-[(4-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccccc1Cl.
What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is ZJXXPMPMGBWONA-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28BrClN2O2S/c1-16(2)12-26-23(29)17(3)27(13-18-8-10-20(24)11-9-18)22(28)15-30-14-19-6-4-5-7-21(19)25/h4-11,16-17H,12-15H2,1-3H3,(H,26,29)/t17-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide?
(2S)-2-[(4-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 511.91 g/mol, XLogP of 5.53, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 100731435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).