(2S)-2-[(4-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide

C25H33BrN2O2S — CID 100731416

IUPAC(2S)-2-[(4-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCc1cc(C)cc(CSCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NCC(C)C)c1
InChIInChI=1S/C25H33BrN2O2S/c1-17(2)13-27-25(30)20(5)28(14-21-6-8-23(26)9-7-21)24(29)16-31-15-22-11-18(3)10-19(4)12-22/h6-12,17,20H,13-16H2,1-5H3,(H,27,30)/t20-/m0/s1
InChIKeyBBFWQYYCMKBWPA-FQEVSTJZSA-N
MW505.52 g/mol
LogP5.49
Rot. Bonds10

About (2S)-2-[(4-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide

(2S)-2-[(4-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 100731416) has the molecular formula C25H33BrN2O2S and a molecular weight of 505.52 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID100731416
Molecular FormulaC25H33BrN2O2S
Molecular Weight505.52 g/mol
Exact Mass504.14
IUPAC Name(2S)-2-[(4-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCc1cc(C)cc(CSCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NCC(C)C)c1
InChIInChI=1S/C25H33BrN2O2S/c1-17(2)13-27-25(30)20(5)28(14-21-6-8-23(26)9-7-21)24(29)16-31-15-22-11-18(3)10-19(4)12-22/h6-12,17,20H,13-16H2,1-5H3,(H,27,30)/t20-/m0/s1
InChIKeyBBFWQYYCMKBWPA-FQEVSTJZSA-N
XLogP5.49
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.52
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100731615
2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132714243
2-[(4-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211842
(2R)-2-[(4-bromophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100736316
(2R)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100731392
(2R)-2-[(4-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100731469
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132726963
(2R)-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100719359
(2S)-2-[(4-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100731435
(2S)-2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)propanamide
CID 100731338
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100663967
2-[(2,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132946054

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide (CID 100731416) is (2S)-2-[(4-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide is Cc1cc(C)cc(CSCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NCC(C)C)c1.
What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is BBFWQYYCMKBWPA-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H33BrN2O2S/c1-17(2)13-27-25(30)20(5)28(14-21-6-8-23(26)9-7-21)24(29)16-31-15-22-11-18(3)10-19(4)12-22/h6-12,17,20H,13-16H2,1-5H3,(H,27,30)/t20-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide?
(2S)-2-[(4-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 505.52 g/mol, XLogP of 5.49, 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-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 100731416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).