(2S)-2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclopentyl-3-phenylpropanamide

C31H35BrN2O2S — CID 100519003

IUPAC(2S)-2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCc1ccc(SCCC(=O)N(Cc2cccc(Br)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C31H35BrN2O2S/c1-23-14-16-28(17-15-23)37-19-18-30(35)34(22-25-10-7-11-26(32)20-25)29(21-24-8-3-2-4-9-24)31(36)33-27-12-5-6-13-27/h2-4,7-11,14-17,20,27,29H,5-6,12-13,18-19,21-22H2,1H3,(H,33,36)/t29-/m0/s1
InChIKeyMOEDNXNUOBQQKM-LJAQVGFWSA-N
MW579.60 g/mol
LogP6.94
Rot. Bonds11

About (2S)-2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclopentyl-3-phenylpropanamide

(2S)-2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 100519003) has the molecular formula C31H35BrN2O2S and a molecular weight of 579.60 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID100519003
Molecular FormulaC31H35BrN2O2S
Molecular Weight579.60 g/mol
Exact Mass578.16
IUPAC Name(2S)-2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCc1ccc(SCCC(=O)N(Cc2cccc(Br)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C31H35BrN2O2S/c1-23-14-16-28(17-15-23)37-19-18-30(35)34(22-25-10-7-11-26(32)20-25)29(21-24-8-3-2-4-9-24)31(36)33-27-12-5-6-13-27/h2-4,7-11,14-17,20,27,29H,5-6,12-13,18-19,21-22H2,1H3,(H,33,36)/t29-/m0/s1
InChIKeyMOEDNXNUOBQQKM-LJAQVGFWSA-N
XLogP6.94
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 ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249526
N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methylphenoxy)butanamide
CID 100629347
N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100632468
(2R)-2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100623518
2-[(3-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide
CID 132620764
(2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide
CID 100528825
(2S)-2-[(3-bromophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-cyclopentyl-3-phenylpropanamide
CID 100522212
(2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100630900
(2S)-2-[(3-bromophenyl)methyl-(2-phenylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide
CID 100518697
2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133261291
(2R)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100632853
2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249398

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 100519003) is (2S)-2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclopentyl-3-phenylpropanamide is Cc1ccc(SCCC(=O)N(Cc2cccc(Br)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1.
What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is MOEDNXNUOBQQKM-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H35BrN2O2S/c1-23-14-16-28(17-15-23)37-19-18-30(35)34(22-25-10-7-11-26(32)20-25)29(21-24-8-3-2-4-9-24)31(36)33-27-12-5-6-13-27/h2-4,7-11,14-17,20,27,29H,5-6,12-13,18-19,21-22H2,1H3,(H,33,36)/t29-/m0/s1.
What are the key properties of (2S)-2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclopentyl-3-phenylpropanamide?
(2S)-2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 579.60 g/mol, XLogP of 6.94, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 100519003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).