N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide

C24H28FN3O4S — CID 132615935

IUPACN-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide
SMILESCC(C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H28FN3O4S/c1-17(24(30)26-21-4-2-3-5-21)27(14-18-6-10-20(25)11-7-18)23(29)16-33-15-19-8-12-22(13-9-19)28(31)32/h6-13,17,21H,2-5,14-16H2,1H3,(H,26,30)
InChIKeyXJKNQNHYILHVFY-UHFFFAOYSA-N
MW473.57 g/mol
LogP4.44
Rot. Bonds10

About N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide

N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide (PubChem CID 132615935) has the molecular formula C24H28FN3O4S and a molecular weight of 473.57 g/mol. Its IUPAC name is N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide
PubChem CID132615935
Molecular FormulaC24H28FN3O4S
Molecular Weight473.57 g/mol
Exact Mass473.18
IUPAC NameN-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide
SMILESCC(C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H28FN3O4S/c1-17(24(30)26-21-4-2-3-5-21)27(14-18-6-10-20(25)11-7-18)23(29)16-33-15-19-8-12-22(13-9-19)28(31)32/h6-13,17,21H,2-5,14-16H2,1H3,(H,26,30)
InChIKeyXJKNQNHYILHVFY-UHFFFAOYSA-N
XLogP4.44
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132612351
(2R)-2-[(4-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide
CID 100684052
(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100554449
N-ethyl-2-[(4-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132669952
2-[(3-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide
CID 133198808
2-[(4-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylbutanamide
CID 132621846
(2S)-2-[(3-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 100552797
N-cyclohexyl-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132613586
N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133264356
(2R)-N-cyclohexyl-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100510689
N-cyclopentyl-2-[(4-fluorophenyl)methyl-propanoylamino]propanamide
CID 132760515
N-cyclohexyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 132620768

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide?
The IUPAC name of N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide (CID 132615935) is N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide.
What is the SMILES notation for N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide?
The canonical SMILES for N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide is CC(C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide?
The InChIKey is XJKNQNHYILHVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O4S/c1-17(24(30)26-21-4-2-3-5-21)27(14-18-6-10-20(25)11-7-18)23(29)16-33-15-19-8-12-22(13-9-19)28(31)32/h6-13,17,21H,2-5,14-16H2,1H3,(H,26,30).
What are the key properties of N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide?
N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide has a molecular weight of 473.57 g/mol, XLogP of 4.44, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide is sourced from PubChem (CID 132615935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).