(2R)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide

C29H31BrN2O2S — CID 100523683

IUPAC(2R)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide
SMILESO=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CSc1ccccc1
InChIInChI=1S/C29H31BrN2O2S/c30-24-17-15-23(16-18-24)20-32(28(33)21-35-26-13-5-2-6-14-26)27(19-22-9-3-1-4-10-22)29(34)31-25-11-7-8-12-25/h1-6,9-10,13-18,25,27H,7-8,11-12,19-21H2,(H,31,34)/t27-/m1/s1
InChIKeyCWIGCSJJCFNYQC-HHHXNRCGSA-N
MW551.55 g/mol
LogP6.24
Rot. Bonds10

About (2R)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide

(2R)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 100523683) has the molecular formula C29H31BrN2O2S and a molecular weight of 551.55 g/mol. Its IUPAC name is (2R)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID100523683
Molecular FormulaC29H31BrN2O2S
Molecular Weight551.55 g/mol
Exact Mass550.13
IUPAC Name(2R)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide
SMILESO=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CSc1ccccc1
InChIInChI=1S/C29H31BrN2O2S/c30-24-17-15-23(16-18-24)20-32(28(33)21-35-26-13-5-2-6-14-26)27(19-22-9-3-1-4-10-22)29(34)31-25-11-7-8-12-25/h1-6,9-10,13-18,25,27H,7-8,11-12,19-21H2,(H,31,34)/t27-/m1/s1
InChIKeyCWIGCSJJCFNYQC-HHHXNRCGSA-N
XLogP6.24
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.55
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexyl-3-phenylpropanamide
CID 100633162
(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
2-[(4-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249526
(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide
CID 100508994
N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide
CID 133248846
(2S)-2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100504259
(2R)-2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100623518
(2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide
CID 100581169

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide (CID 100523683) is (2R)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide is O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CSc1ccccc1.
What is the InChIKey of (2R)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is CWIGCSJJCFNYQC-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H31BrN2O2S/c30-24-17-15-23(16-18-24)20-32(28(33)21-35-26-13-5-2-6-14-26)27(19-22-9-3-1-4-10-22)29(34)31-25-11-7-8-12-25/h1-6,9-10,13-18,25,27H,7-8,11-12,19-21H2,(H,31,34)/t27-/m1/s1.
What are the key properties of (2R)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide?
(2R)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 551.55 g/mol, XLogP of 6.24, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 100523683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).