(2S)-2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-butylpropanamide

C22H26BrClN2O2S — CID 100565407

IUPAC(2S)-2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C22H26BrClN2O2S/c1-3-4-12-25-22(28)16(2)26(14-17-6-5-7-18(23)13-17)21(27)15-29-20-10-8-19(24)9-11-20/h5-11,13,16H,3-4,12,14-15H2,1-2H3,(H,25,28)/t16-/m0/s1
InChIKeyJXYPLVNCXQQYDH-INIZCTEOSA-N
MW497.89 g/mol
LogP5.53
Rot. Bonds10

About (2S)-2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-butylpropanamide

(2S)-2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-butylpropanamide (PubChem CID 100565407) has the molecular formula C22H26BrClN2O2S and a molecular weight of 497.89 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-butylpropanamide
PubChem CID100565407
Molecular FormulaC22H26BrClN2O2S
Molecular Weight497.89 g/mol
Exact Mass496.06
IUPAC Name(2S)-2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C22H26BrClN2O2S/c1-3-4-12-25-22(28)16(2)26(14-17-6-5-7-18(23)13-17)21(27)15-29-20-10-8-19(24)9-11-20/h5-11,13,16H,3-4,12,14-15H2,1-2H3,(H,25,28)/t16-/m0/s1
InChIKeyJXYPLVNCXQQYDH-INIZCTEOSA-N
XLogP5.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.89
LogP ≤ 55.53
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

2-[(3-bromophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-ethylpropanamide
CID 132617292
2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-butylpropanamide
CID 133151769
(2S)-2-[(3-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-butylpropanamide
CID 100565597
(2S)-2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
CID 100571834
N-butyl-2-[(3-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide
CID 132707675
(2R)-2-[(3-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)propanamide
CID 100725178
(2S)-2-[(3-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-(2-methylpropyl)propanamide
CID 100725152
(2R)-2-[(3-bromophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-butyl-3-phenylpropanamide
CID 100663406
N-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132716534
2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172898
2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257281
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenylpropanamide
CID 100616924

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-butylpropanamide?
The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-butylpropanamide (CID 100565407) is (2S)-2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-butylpropanamide.
What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-butylpropanamide?
The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-butylpropanamide is CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSc1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-butylpropanamide?
The InChIKey is JXYPLVNCXQQYDH-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26BrClN2O2S/c1-3-4-12-25-22(28)16(2)26(14-17-6-5-7-18(23)13-17)21(27)15-29-20-10-8-19(24)9-11-20/h5-11,13,16H,3-4,12,14-15H2,1-2H3,(H,25,28)/t16-/m0/s1.
What are the key properties of (2S)-2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-butylpropanamide?
(2S)-2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-butylpropanamide has a molecular weight of 497.89 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)sulfanylacetyl]amino]-N-butylpropanamide is sourced from PubChem (CID 100565407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).