N-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide

C29H31Cl2FN2O2S — CID 133232054

IUPACN-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C29H31Cl2FN2O2S/c1-2-3-15-33-29(36)27(16-21-9-5-4-6-10-21)34(18-22-11-7-8-12-26(22)32)28(35)20-37-19-23-13-14-24(30)17-25(23)31/h4-14,17,27H,2-3,15-16,18-20H2,1H3,(H,33,36)
InChIKeyKKZBKGOOXPSQOU-UHFFFAOYSA-N
MW561.55 g/mol
LogP6.92
Rot. Bonds13

About N-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide

N-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133232054) has the molecular formula C29H31Cl2FN2O2S and a molecular weight of 561.55 g/mol. Its IUPAC name is N-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133232054
Molecular FormulaC29H31Cl2FN2O2S
Molecular Weight561.55 g/mol
Exact Mass560.15
IUPAC NameN-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C29H31Cl2FN2O2S/c1-2-3-15-33-29(36)27(16-21-9-5-4-6-10-21)34(18-22-11-7-8-12-26(22)32)28(35)20-37-19-23-13-14-24(30)17-25(23)31/h4-14,17,27H,2-3,15-16,18-20H2,1H3,(H,33,36)
InChIKeyKKZBKGOOXPSQOU-UHFFFAOYSA-N
XLogP6.92
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.55
LogP ≤ 56.92
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

(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100641235
N-butyl-2-[(3-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133258968
N-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153384
(2S)-2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100642387
(2R)-2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100642376
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132629243
N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-3-phenylpropanamide
CID 133206988
(2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100688172
N-butyl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133231767
(2R)-N-butyl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100642901
(2S)-N-butyl-2-[(2-chlorophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100606743
(2R)-N-butyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100642468

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide (CID 133232054) is N-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is KKZBKGOOXPSQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2FN2O2S/c1-2-3-15-33-29(36)27(16-21-9-5-4-6-10-21)34(18-22-11-7-8-12-26(22)32)28(35)20-37-19-23-13-14-24(30)17-25(23)31/h4-14,17,27H,2-3,15-16,18-20H2,1H3,(H,33,36).
What are the key properties of N-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
N-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 561.55 g/mol, XLogP of 6.92, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133232054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).