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

C25H29BrCl2N2O2S — CID 100565043

IUPAC(2R)-2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
SMILESC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H29BrCl2N2O2S/c1-17(25(32)29-22-8-3-2-4-9-22)30(14-18-6-5-7-20(26)12-18)24(31)16-33-15-19-10-11-21(27)13-23(19)28/h5-7,10-13,17,22H,2-4,8-9,14-16H2,1H3,(H,29,32)/t17-/m1/s1
InChIKeyBGDUVEKNACKLOC-QGZVFWFLSA-N
MW572.40 g/mol
LogP6.86
Rot. Bonds9

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

(2R)-2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide (PubChem CID 100565043) has the molecular formula C25H29BrCl2N2O2S and a molecular weight of 572.40 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
PubChem CID100565043
Molecular FormulaC25H29BrCl2N2O2S
Molecular Weight572.40 g/mol
Exact Mass570.05
IUPAC Name(2R)-2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
SMILESC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H29BrCl2N2O2S/c1-17(25(32)29-22-8-3-2-4-9-22)30(14-18-6-5-7-20(26)12-18)24(31)16-33-15-19-10-11-21(27)13-23(19)28/h5-7,10-13,17,22H,2-4,8-9,14-16H2,1H3,(H,29,32)/t17-/m1/s1
InChIKeyBGDUVEKNACKLOC-QGZVFWFLSA-N
XLogP6.86
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.40
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(3-bromophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 100560055
(2S)-2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-cyclohexylpropanamide
CID 100565397
(2R)-2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-cyclohexylpropanamide
CID 100565404
(2S)-2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100631965
(2S)-2-[(3-bromophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 100560194
(2S)-2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
CID 100571834
N-cyclohexyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 132620768
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100549008
(2R)-2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 100560264
(2R)-2-[(3-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 100548797
2-[(3-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide
CID 133197959
(2S)-2-[(3-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 100548704

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide (CID 100565043) is (2R)-2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2R)-2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2R)-2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide is C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(Cl)cc1Cl.
What is the InChIKey of (2R)-2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide?
The InChIKey is BGDUVEKNACKLOC-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H29BrCl2N2O2S/c1-17(25(32)29-22-8-3-2-4-9-22)30(14-18-6-5-7-20(26)12-18)24(31)16-33-15-19-10-11-21(27)13-23(19)28/h5-7,10-13,17,22H,2-4,8-9,14-16H2,1H3,(H,29,32)/t17-/m1/s1.
What are the key properties of (2R)-2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide?
(2R)-2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide has a molecular weight of 572.40 g/mol, XLogP of 6.86, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 100565043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).