(2S)-2-[(3-bromophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide

C23H28BrClN2O2S — CID 100725307

IUPAC(2S)-2-[(3-bromophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C23H28BrClN2O2S/c1-16(2)12-26-23(29)17(3)27(13-19-5-4-6-20(24)11-19)22(28)15-30-14-18-7-9-21(25)10-8-18/h4-11,16-17H,12-15H2,1-3H3,(H,26,29)/t17-/m0/s1
InChIKeyWDWBXQPKFRSKNP-KRWDZBQOSA-N
MW511.91 g/mol
LogP5.53
Rot. Bonds10

About (2S)-2-[(3-bromophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide

(2S)-2-[(3-bromophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 100725307) has the molecular formula C23H28BrClN2O2S and a molecular weight of 511.91 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(3-bromophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID100725307
Molecular FormulaC23H28BrClN2O2S
Molecular Weight511.91 g/mol
Exact Mass510.07
IUPAC Name(2S)-2-[(3-bromophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C23H28BrClN2O2S/c1-16(2)12-26-23(29)17(3)27(13-19-5-4-6-20(24)11-19)22(28)15-30-14-18-7-9-21(25)10-8-18/h4-11,16-17H,12-15H2,1-3H3,(H,26,29)/t17-/m0/s1
InChIKeyWDWBXQPKFRSKNP-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

(2S)-2-[(3-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100725277
2-[(4-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132721692
(2R)-2-[(3-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100725319
2-[(3-chlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133207342
(2R)-2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100731615
2-[(2-benzylsulfanylacetyl)-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide
CID 132612720
2-[(3-chlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133204642
(2S)-2-[(3-chlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100718634
(2S)-2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide
CID 100634872
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132719819
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132725935
(2R)-2-[(4-bromophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100736316

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide (CID 100725307) is (2S)-2-[(3-bromophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is WDWBXQPKFRSKNP-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28BrClN2O2S/c1-16(2)12-26-23(29)17(3)27(13-19-5-4-6-20(24)11-19)22(28)15-30-14-18-7-9-21(25)10-8-18/h4-11,16-17H,12-15H2,1-3H3,(H,26,29)/t17-/m0/s1.
What are the key properties of (2S)-2-[(3-bromophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide?
(2S)-2-[(3-bromophenyl)methyl-[2-[(4-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-[(3-bromophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 100725307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).