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

C24H31BrN2O2S — CID 100572677

IUPAC(2R)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccccc1C
InChIInChI=1S/C24H31BrN2O2S/c1-4-5-14-26-24(29)19(3)27(15-20-10-12-22(25)13-11-20)23(28)17-30-16-21-9-7-6-8-18(21)2/h6-13,19H,4-5,14-17H2,1-3H3,(H,26,29)/t19-/m1/s1
InChIKeyVOPZUOHGLBMUCS-LJQANCHMSA-N
MW491.50 g/mol
LogP5.32
Rot. Bonds11

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

(2R)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide (PubChem CID 100572677) 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-butylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
PubChem CID100572677
Molecular FormulaC24H31BrN2O2S
Molecular Weight491.50 g/mol
Exact Mass490.13
IUPAC Name(2R)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccccc1C
InChIInChI=1S/C24H31BrN2O2S/c1-4-5-14-26-24(29)19(3)27(15-20-10-12-22(25)13-11-20)23(28)17-30-16-21-9-7-6-8-18(21)2/h6-13,19H,4-5,14-17H2,1-3H3,(H,26,29)/t19-/m1/s1
InChIKeyVOPZUOHGLBMUCS-LJQANCHMSA-N
XLogP5.32
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.50
LogP ≤ 55.32
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-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100731392
2-[(4-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
CID 133152084
(2S)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide
CID 100645677
2-[(4-bromophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
CID 133152092
2-[(4-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide
CID 132615100
2-[benzyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152403
N-butyl-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132714798
(2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-butylpropanamide
CID 100572611
2-[(2-benzylsulfanylacetyl)-[(4-bromophenyl)methyl]amino]-N-ethylpropanamide
CID 132612721
(2S)-2-[(4-bromophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
CID 100578579
N-butyl-2-[(4-fluorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132715270
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylpropanamide
CID 132737476

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide?
The IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide (CID 100572677) is (2R)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide.
What is the SMILES notation for (2R)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide?
The canonical SMILES for (2R)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide is CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccccc1C.
What is the InChIKey of (2R)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide?
The InChIKey is VOPZUOHGLBMUCS-LJQANCHMSA-N. The full InChI is InChI=1S/C24H31BrN2O2S/c1-4-5-14-26-24(29)19(3)27(15-20-10-12-22(25)13-11-20)23(28)17-30-16-21-9-7-6-8-18(21)2/h6-13,19H,4-5,14-17H2,1-3H3,(H,26,29)/t19-/m1/s1.
What are the key properties of (2R)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide?
(2R)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide has a molecular weight of 491.50 g/mol, XLogP of 5.32, 11 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-butylpropanamide is sourced from PubChem (CID 100572677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).