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

C31H35BrN2O2S — CID 100633275

IUPAC(2S)-2-[(2-benzylsulfanylacetyl)-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccccc1
InChIInChI=1S/C31H35BrN2O2S/c32-27-18-16-25(17-19-27)21-34(30(35)23-37-22-26-12-6-2-7-13-26)29(20-24-10-4-1-5-11-24)31(36)33-28-14-8-3-9-15-28/h1-2,4-7,10-13,16-19,28-29H,3,8-9,14-15,20-23H2,(H,33,36)/t29-/m0/s1
InChIKeyIFRNKEJJHVWEPS-LJAQVGFWSA-N
MW579.60 g/mol
LogP6.77
Rot. Bonds11

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

(2S)-2-[(2-benzylsulfanylacetyl)-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100633275) has the molecular formula C31H35BrN2O2S and a molecular weight of 579.60 g/mol. Its IUPAC name is (2S)-2-[(2-benzylsulfanylacetyl)-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(2-benzylsulfanylacetyl)-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100633275
Molecular FormulaC31H35BrN2O2S
Molecular Weight579.60 g/mol
Exact Mass578.16
IUPAC Name(2S)-2-[(2-benzylsulfanylacetyl)-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccccc1
InChIInChI=1S/C31H35BrN2O2S/c32-27-18-16-25(17-19-27)21-34(30(35)23-37-22-26-12-6-2-7-13-26)29(20-24-10-4-1-5-11-24)31(36)33-28-14-8-3-9-15-28/h1-2,4-7,10-13,16-19,28-29H,3,8-9,14-15,20-23H2,(H,33,36)/t29-/m0/s1
InChIKeyIFRNKEJJHVWEPS-LJAQVGFWSA-N
XLogP6.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.60
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100633822
2-[(4-bromophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253141
(2R)-2-[(4-bromophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100633465
(2S)-2-[(4-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100633413
(2R)-2-[benzyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100571650
2-[benzyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 132619785
2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248848
(2S)-2-[(4-bromophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100523973
(2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexyl-3-phenylpropanamide
CID 100633162
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133261297
(2R)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide
CID 100523683
(2S)-2-[(3-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100522368

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-benzylsulfanylacetyl)-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(2-benzylsulfanylacetyl)-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100633275) is (2S)-2-[(2-benzylsulfanylacetyl)-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(2-benzylsulfanylacetyl)-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(2-benzylsulfanylacetyl)-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccccc1.
What is the InChIKey of (2S)-2-[(2-benzylsulfanylacetyl)-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is IFRNKEJJHVWEPS-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H35BrN2O2S/c32-27-18-16-25(17-19-27)21-34(30(35)23-37-22-26-12-6-2-7-13-26)29(20-24-10-4-1-5-11-24)31(36)33-28-14-8-3-9-15-28/h1-2,4-7,10-13,16-19,28-29H,3,8-9,14-15,20-23H2,(H,33,36)/t29-/m0/s1.
What are the key properties of (2S)-2-[(2-benzylsulfanylacetyl)-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2S)-2-[(2-benzylsulfanylacetyl)-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 579.60 g/mol, XLogP of 6.77, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-benzylsulfanylacetyl)-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100633275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).