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

C29H30BrClN2O2S — CID 100523724

IUPAC(2R)-2-[(4-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESO=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C29H30BrClN2O2S/c30-23-12-10-22(11-13-23)19-33(28(34)20-36-26-16-14-24(31)15-17-26)27(18-21-6-2-1-3-7-21)29(35)32-25-8-4-5-9-25/h1-3,6-7,10-17,25,27H,4-5,8-9,18-20H2,(H,32,35)/t27-/m1/s1
InChIKeyDSJMXWBEKZVFRB-HHHXNRCGSA-N
MW586.00 g/mol
LogP6.89
Rot. Bonds10

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

(2R)-2-[(4-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 100523724) has the molecular formula C29H30BrClN2O2S and a molecular weight of 586.00 g/mol. Its IUPAC name is (2R)-2-[(4-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(4-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID100523724
Molecular FormulaC29H30BrClN2O2S
Molecular Weight586.00 g/mol
Exact Mass584.09
IUPAC Name(2R)-2-[(4-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESO=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C29H30BrClN2O2S/c30-23-12-10-22(11-13-23)19-33(28(34)20-36-26-16-14-24(31)15-17-26)27(18-21-6-2-1-3-7-21)29(35)32-25-8-4-5-9-25/h1-3,6-7,10-17,25,27H,4-5,8-9,18-20H2,(H,32,35)/t27-/m1/s1
InChIKeyDSJMXWBEKZVFRB-HHHXNRCGSA-N
XLogP6.89
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.00
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177562
(2R)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide
CID 100523683
(2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexyl-3-phenylpropanamide
CID 100633162
(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
(2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100613294
N-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100527861
2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248516
2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133264008
(2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100581204
(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100507174
2-[(4-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249526

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 100523724) is (2R)-2-[(4-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[(4-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[(4-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclopentyl-3-phenylpropanamide is O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CSc1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[(4-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is DSJMXWBEKZVFRB-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H30BrClN2O2S/c30-23-12-10-22(11-13-23)19-33(28(34)20-36-26-16-14-24(31)15-17-26)27(18-21-6-2-1-3-7-21)29(35)32-25-8-4-5-9-25/h1-3,6-7,10-17,25,27H,4-5,8-9,18-20H2,(H,32,35)/t27-/m1/s1.
What are the key properties of (2R)-2-[(4-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
(2R)-2-[(4-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 586.00 g/mol, XLogP of 6.89, 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-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 100523724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).