(2R)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide

C24H31BrN2O2S — CID 100731392

IUPAC(2R)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCc1ccccc1CSCC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NCC(C)C
InChIInChI=1S/C24H31BrN2O2S/c1-17(2)13-26-24(29)19(4)27(14-20-9-11-22(25)12-10-20)23(28)16-30-15-21-8-6-5-7-18(21)3/h5-12,17,19H,13-16H2,1-4H3,(H,26,29)/t19-/m1/s1
InChIKeyCZDHTLRQUVNZLL-LJQANCHMSA-N
MW491.50 g/mol
LogP5.18
Rot. Bonds10

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

(2R)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 100731392) has the molecular formula C24H31BrN2O2S and a molecular weight of 491.50 g/mol. Its IUPAC name is (2R)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID100731392
Molecular FormulaC24H31BrN2O2S
Molecular Weight491.50 g/mol
Exact Mass490.13
IUPAC Name(2R)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCc1ccccc1CSCC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NCC(C)C
InChIInChI=1S/C24H31BrN2O2S/c1-17(2)13-26-24(29)19(4)27(14-20-9-11-22(25)12-10-20)23(28)16-30-15-21-8-6-5-7-18(21)3/h5-12,17,19H,13-16H2,1-4H3,(H,26,29)/t19-/m1/s1
InChIKeyCZDHTLRQUVNZLL-LJQANCHMSA-N
XLogP5.18
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.50
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
CID 100572677
(2S)-2-[(4-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100731435
(2S)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide
CID 100645677
(2R)-2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100731615
(2R)-2-[(4-bromophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100736725
(2S)-2-[(4-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100731416
2-[(4-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211842
2-[(2,6-dichlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132725410
(2R)-2-[(4-bromophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100736316
2-[(4-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233186
2-[benzyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132712267
(2R)-2-[(4-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100731469

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide (CID 100731392) is (2R)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (2R)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for (2R)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide is Cc1ccccc1CSCC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NCC(C)C.
What is the InChIKey of (2R)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is CZDHTLRQUVNZLL-LJQANCHMSA-N. The full InChI is InChI=1S/C24H31BrN2O2S/c1-17(2)13-26-24(29)19(4)27(14-20-9-11-22(25)12-10-20)23(28)16-30-15-21-8-6-5-7-18(21)3/h5-12,17,19H,13-16H2,1-4H3,(H,26,29)/t19-/m1/s1.
What are the key properties of (2R)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide?
(2R)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 491.50 g/mol, XLogP of 5.18, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 100731392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).