(2R)-2-[(3-bromophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide

C29H32BrClN2O2S — CID 100663346

IUPAC(2R)-2-[(3-bromophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CSCc1cccc(Cl)c1
InChIInChI=1S/C29H32BrClN2O2S/c1-2-3-15-32-29(35)27(18-22-9-5-4-6-10-22)33(19-23-11-7-13-25(30)16-23)28(34)21-36-20-24-12-8-14-26(31)17-24/h4-14,16-17,27H,2-3,15,18-21H2,1H3,(H,32,35)/t27-/m1/s1
InChIKeyRKTQQGGRTPNJNT-HHHXNRCGSA-N
MW588.01 g/mol
LogP6.89
Rot. Bonds13

About (2R)-2-[(3-bromophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide

(2R)-2-[(3-bromophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 100663346) has the molecular formula C29H32BrClN2O2S and a molecular weight of 588.01 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(3-bromophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide
PubChem CID100663346
Molecular FormulaC29H32BrClN2O2S
Molecular Weight588.01 g/mol
Exact Mass586.11
IUPAC Name(2R)-2-[(3-bromophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CSCc1cccc(Cl)c1
InChIInChI=1S/C29H32BrClN2O2S/c1-2-3-15-32-29(35)27(18-22-9-5-4-6-10-22)33(19-23-11-7-13-25(30)16-23)28(34)21-36-20-24-12-8-14-26(31)17-24/h4-14,16-17,27H,2-3,15,18-21H2,1H3,(H,32,35)/t27-/m1/s1
InChIKeyRKTQQGGRTPNJNT-HHHXNRCGSA-N
XLogP6.89
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.01
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-2-[(3-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133258664
2-[(2-benzylsulfanylacetyl)-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133232418
N-butyl-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133207004
(2S)-2-[(3-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100670186
N-butyl-2-[(3-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133258968
2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132638914
2-[(3-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132623510
2-[(3-bromophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133252812
(2R)-2-[3-benzylsulfanylpropanoyl-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100669796
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100630890
N-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153084
N-butyl-2-[(3-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 133192107

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide (CID 100663346) is (2R)-2-[(3-bromophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[(3-bromophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[(3-bromophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CSCc1cccc(Cl)c1.
What is the InChIKey of (2R)-2-[(3-bromophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide?
The InChIKey is RKTQQGGRTPNJNT-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H32BrClN2O2S/c1-2-3-15-32-29(35)27(18-22-9-5-4-6-10-22)33(19-23-11-7-13-25(30)16-23)28(34)21-36-20-24-12-8-14-26(31)17-24/h4-14,16-17,27H,2-3,15,18-21H2,1H3,(H,32,35)/t27-/m1/s1.
What are the key properties of (2R)-2-[(3-bromophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide?
(2R)-2-[(3-bromophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 588.01 g/mol, XLogP of 6.89, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-bromophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100663346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).