(2S)-N-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide

C23H27Cl2FN2O2S — CID 100558419

IUPAC(2S)-N-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1c(Cl)cccc1Cl
InChIInChI=1S/C23H27Cl2FN2O2S/c1-3-4-12-27-23(30)16(2)28(13-17-8-5-6-11-21(17)26)22(29)15-31-14-18-19(24)9-7-10-20(18)25/h5-11,16H,3-4,12-15H2,1-2H3,(H,27,30)/t16-/m0/s1
InChIKeyFCOBXXDBZQIDAP-INIZCTEOSA-N
MW485.45 g/mol
LogP5.70
Rot. Bonds11

About (2S)-N-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide

(2S)-N-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide (PubChem CID 100558419) has the molecular formula C23H27Cl2FN2O2S and a molecular weight of 485.45 g/mol. Its IUPAC name is (2S)-N-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
PubChem CID100558419
Molecular FormulaC23H27Cl2FN2O2S
Molecular Weight485.45 g/mol
Exact Mass484.12
IUPAC Name(2S)-N-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1c(Cl)cccc1Cl
InChIInChI=1S/C23H27Cl2FN2O2S/c1-3-4-12-27-23(30)16(2)28(13-17-8-5-6-11-21(17)26)22(29)15-31-14-18-19(24)9-7-10-20(18)25/h5-11,16H,3-4,12-15H2,1-2H3,(H,27,30)/t16-/m0/s1
InChIKeyFCOBXXDBZQIDAP-INIZCTEOSA-N
XLogP5.70
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.45
LogP ≤ 55.70
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

2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132613453
N-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133262333
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133201487
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
N-butyl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(3-chlorophenyl)methyl]amino]propanamide
CID 133150631
N-butyl-2-[(4-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132717132
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132735261
2-[(2,6-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
CID 132683389
2-[(4-bromophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
CID 133152092
N-butyl-2-[(3-chlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 133258031
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133198501

Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
The IUPAC name of (2S)-N-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide (CID 100558419) is (2S)-N-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide.
What is the SMILES notation for (2S)-N-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
The canonical SMILES for (2S)-N-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide is CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1c(Cl)cccc1Cl.
What is the InChIKey of (2S)-N-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
The InChIKey is FCOBXXDBZQIDAP-INIZCTEOSA-N. The full InChI is InChI=1S/C23H27Cl2FN2O2S/c1-3-4-12-27-23(30)16(2)28(13-17-8-5-6-11-21(17)26)22(29)15-31-14-18-19(24)9-7-10-20(18)25/h5-11,16H,3-4,12-15H2,1-2H3,(H,27,30)/t16-/m0/s1.
What are the key properties of (2S)-N-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
(2S)-N-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide has a molecular weight of 485.45 g/mol, XLogP of 5.70, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 100558419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).