(2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexyl-3-phenylpropanamide

C30H33BrN2O2S — CID 100633162

IUPAC(2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CSc1ccccc1
InChIInChI=1S/C30H33BrN2O2S/c31-25-18-16-24(17-19-25)21-33(29(34)22-36-27-14-8-3-9-15-27)28(20-23-10-4-1-5-11-23)30(35)32-26-12-6-2-7-13-26/h1,3-5,8-11,14-19,26,28H,2,6-7,12-13,20-22H2,(H,32,35)/t28-/m0/s1
InChIKeySPVFRGLHLHSDAE-NDEPHWFRSA-N
MW565.58 g/mol
LogP6.63
Rot. Bonds10

About (2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexyl-3-phenylpropanamide

(2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100633162) has the molecular formula C30H33BrN2O2S and a molecular weight of 565.58 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100633162
Molecular FormulaC30H33BrN2O2S
Molecular Weight565.58 g/mol
Exact Mass564.14
IUPAC Name(2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CSc1ccccc1
InChIInChI=1S/C30H33BrN2O2S/c31-25-18-16-24(17-19-25)21-33(29(34)22-36-27-14-8-3-9-15-27)28(20-23-10-4-1-5-11-23)30(35)32-26-12-6-2-7-13-26/h1,3-5,8-11,14-19,26,28H,2,6-7,12-13,20-22H2,(H,32,35)/t28-/m0/s1
InChIKeySPVFRGLHLHSDAE-NDEPHWFRSA-N
XLogP6.63
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.58
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide
CID 100523683
(2R)-2-[(4-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100523724
2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177562
(2S)-2-[(2-benzylsulfanylacetyl)-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100633275
(2S)-2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100633822
(2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylpropanamide
CID 100565715
(2S)-2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylbutanamide
CID 100522229
(2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide
CID 100581169
(2R)-2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100623518
(2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100613294
2-[(4-bromophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253141
2-[(4-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249526

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexyl-3-phenylpropanamide (CID 100633162) is (2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexyl-3-phenylpropanamide is O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CSc1ccccc1.
What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is SPVFRGLHLHSDAE-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H33BrN2O2S/c31-25-18-16-24(17-19-25)21-33(29(34)22-36-27-14-8-3-9-15-27)28(20-23-10-4-1-5-11-23)30(35)32-26-12-6-2-7-13-26/h1,3-5,8-11,14-19,26,28H,2,6-7,12-13,20-22H2,(H,32,35)/t28-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexyl-3-phenylpropanamide?
(2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 565.58 g/mol, XLogP of 6.63, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100633162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).