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

C29H32ClFN2O2S — CID 133258968

IUPACN-butyl-2-[(3-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1F
InChIInChI=1S/C29H32ClFN2O2S/c1-2-3-16-32-29(35)27(18-22-10-5-4-6-11-22)33(19-23-12-9-14-25(30)17-23)28(34)21-36-20-24-13-7-8-15-26(24)31/h4-15,17,27H,2-3,16,18-21H2,1H3,(H,32,35)
InChIKeyNFGUYJSPCZBOLV-UHFFFAOYSA-N
MW527.11 g/mol
LogP6.27
Rot. Bonds13

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

N-butyl-2-[(3-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide (PubChem CID 133258968) has the molecular formula C29H32ClFN2O2S and a molecular weight of 527.11 g/mol. Its IUPAC name is N-butyl-2-[(3-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butyl-2-[(3-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
PubChem CID133258968
Molecular FormulaC29H32ClFN2O2S
Molecular Weight527.11 g/mol
Exact Mass526.19
IUPAC NameN-butyl-2-[(3-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1F
InChIInChI=1S/C29H32ClFN2O2S/c1-2-3-16-32-29(35)27(18-22-10-5-4-6-11-22)33(19-23-12-9-14-25(30)17-23)28(34)21-36-20-24-13-7-8-15-26(24)31/h4-15,17,27H,2-3,16,18-21H2,1H3,(H,32,35)
InChIKeyNFGUYJSPCZBOLV-UHFFFAOYSA-N
XLogP6.27
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.11
LogP ≤ 56.27
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
(2R)-2-[(3-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100708191
N-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133232054
(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
N-butyl-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133207004
(2R)-2-[(3-bromophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100663346
(2S)-2-[(4-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100679895
2-[(3-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
CID 132611414
N-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153384
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

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(3-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butyl-2-[(3-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide (CID 133258968) is N-butyl-2-[(3-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butyl-2-[(3-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butyl-2-[(3-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1F.
What is the InChIKey of N-butyl-2-[(3-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide?
The InChIKey is NFGUYJSPCZBOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN2O2S/c1-2-3-16-32-29(35)27(18-22-10-5-4-6-11-22)33(19-23-12-9-14-25(30)17-23)28(34)21-36-20-24-13-7-8-15-26(24)31/h4-15,17,27H,2-3,16,18-21H2,1H3,(H,32,35).
What are the key properties of N-butyl-2-[(3-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide?
N-butyl-2-[(3-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide has a molecular weight of 527.11 g/mol, XLogP of 6.27, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(3-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133258968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).