(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide

C26H33BrN2O3S — CID 100507489

IUPAC(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCOc1cccc(CN(C(=O)CSCc2ccc(Br)cc2)[C@H](C)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C26H33BrN2O3S/c1-19(26(31)28-23-8-4-3-5-9-23)29(16-21-7-6-10-24(15-21)32-2)25(30)18-33-17-20-11-13-22(27)14-12-20/h6-7,10-15,19,23H,3-5,8-9,16-18H2,1-2H3,(H,28,31)/t19-/m1/s1
InChIKeyZLOGXTYXBPAWTO-LJQANCHMSA-N
MW533.53 g/mol
LogP5.56
Rot. Bonds10

About (2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide

(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 100507489) has the molecular formula C26H33BrN2O3S and a molecular weight of 533.53 g/mol. Its IUPAC name is (2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID100507489
Molecular FormulaC26H33BrN2O3S
Molecular Weight533.53 g/mol
Exact Mass532.14
IUPAC Name(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCOc1cccc(CN(C(=O)CSCc2ccc(Br)cc2)[C@H](C)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C26H33BrN2O3S/c1-19(26(31)28-23-8-4-3-5-9-23)29(16-21-7-6-10-24(15-21)32-2)25(30)18-33-17-20-11-13-22(27)14-12-20/h6-7,10-15,19,23H,3-5,8-9,16-18H2,1-2H3,(H,28,31)/t19-/m1/s1
InChIKeyZLOGXTYXBPAWTO-LJQANCHMSA-N
XLogP5.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.53
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132617895
(2R)-N-cyclohexyl-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100510689
(2R)-2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 100560264
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133261297
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100549008
N-cyclopentyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132615277
2-[benzyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 132619785
2-[(2-benzylsulfanylacetyl)-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132613407
(2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-propanoylamino]propanamide
CID 100511579
(2R)-2-[(3-bromophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 100560055
2-[(4-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 132617907
N-cyclopentyl-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132613421

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide (CID 100507489) is (2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide is COc1cccc(CN(C(=O)CSCc2ccc(Br)cc2)[C@H](C)C(=O)NC2CCCCC2)c1.
What is the InChIKey of (2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is ZLOGXTYXBPAWTO-LJQANCHMSA-N. The full InChI is InChI=1S/C26H33BrN2O3S/c1-19(26(31)28-23-8-4-3-5-9-23)29(16-21-7-6-10-24(15-21)32-2)25(30)18-33-17-20-11-13-22(27)14-12-20/h6-7,10-15,19,23H,3-5,8-9,16-18H2,1-2H3,(H,28,31)/t19-/m1/s1.
What are the key properties of (2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 533.53 g/mol, XLogP of 5.56, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 100507489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).