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

C25H30Br2N2O2S — CID 100560264

IUPAC(2R)-2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
SMILESC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(Br)cc1
InChIInChI=1S/C25H30Br2N2O2S/c1-18(25(31)28-23-8-3-2-4-9-23)29(15-20-6-5-7-22(27)14-20)24(30)17-32-16-19-10-12-21(26)13-11-19/h5-7,10-14,18,23H,2-4,8-9,15-17H2,1H3,(H,28,31)/t18-/m1/s1
InChIKeyIYDUDUMPEHCDEI-GOSISDBHSA-N
MW582.40 g/mol
LogP6.31
Rot. Bonds9

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

(2R)-2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide (PubChem CID 100560264) has the molecular formula C25H30Br2N2O2S and a molecular weight of 582.40 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
PubChem CID100560264
Molecular FormulaC25H30Br2N2O2S
Molecular Weight582.40 g/mol
Exact Mass580.04
IUPAC Name(2R)-2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
SMILESC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(Br)cc1
InChIInChI=1S/C25H30Br2N2O2S/c1-18(25(31)28-23-8-3-2-4-9-23)29(15-20-6-5-7-22(27)14-20)24(30)17-32-16-19-10-12-21(26)13-11-19/h5-7,10-14,18,23H,2-4,8-9,15-17H2,1H3,(H,28,31)/t18-/m1/s1
InChIKeyIYDUDUMPEHCDEI-GOSISDBHSA-N
XLogP6.31
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.40
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100549008
2-[benzyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 132619785
(2R)-2-[(3-bromophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 100560055
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100507489
2-[(3-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide
CID 133198804
2-[(3-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide
CID 133198808
(2S)-2-[(3-bromophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 100560194
(2S)-2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide
CID 100634872
(2R)-2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 100565043
(2R)-2-[(3-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 100548797
(2S)-2-[(3-chlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 100548726
2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylpropanamide
CID 133145808

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide (CID 100560264) is (2R)-2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2R)-2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2R)-2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide is C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(Br)cc1.
What is the InChIKey of (2R)-2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide?
The InChIKey is IYDUDUMPEHCDEI-GOSISDBHSA-N. The full InChI is InChI=1S/C25H30Br2N2O2S/c1-18(25(31)28-23-8-3-2-4-9-23)29(15-20-6-5-7-22(27)14-20)24(30)17-32-16-19-10-12-21(26)13-11-19/h5-7,10-14,18,23H,2-4,8-9,15-17H2,1H3,(H,28,31)/t18-/m1/s1.
What are the key properties of (2R)-2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide?
(2R)-2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide has a molecular weight of 582.40 g/mol, XLogP of 6.31, 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-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 100560264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).