N-cyclopentyl-2-[(4-fluorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide

C27H36FN3O4S — CID 132621782

IUPACN-cyclopentyl-2-[(4-fluorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C27H36FN3O4S/c1-3-25(27(33)29-23-10-7-8-11-23)30(20-21-15-17-22(28)18-16-21)26(32)14-9-19-31(36(2,34)35)24-12-5-4-6-13-24/h4-6,12-13,15-18,23,25H,3,7-11,14,19-20H2,1-2H3,(H,29,33)
InChIKeyMHCSFOSPBSYTMQ-UHFFFAOYSA-N
MW517.67 g/mol
LogP4.24
Rot. Bonds12

About N-cyclopentyl-2-[(4-fluorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide

N-cyclopentyl-2-[(4-fluorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide (PubChem CID 132621782) has the molecular formula C27H36FN3O4S and a molecular weight of 517.67 g/mol. Its IUPAC name is N-cyclopentyl-2-[(4-fluorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[(4-fluorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
PubChem CID132621782
Molecular FormulaC27H36FN3O4S
Molecular Weight517.67 g/mol
Exact Mass517.24
IUPAC NameN-cyclopentyl-2-[(4-fluorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C27H36FN3O4S/c1-3-25(27(33)29-23-10-7-8-11-23)30(20-21-15-17-22(28)18-16-21)26(32)14-9-19-31(36(2,34)35)24-12-5-4-6-13-24/h4-6,12-13,15-18,23,25H,3,7-11,14,19-20H2,1-2H3,(H,29,33)
InChIKeyMHCSFOSPBSYTMQ-UHFFFAOYSA-N
XLogP4.24
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100567916
(2R)-2-[benzyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
CID 100526545
(2R)-N-cyclohexyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 125050659
2-[(4-chlorophenyl)methyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide
CID 132627277
(2R)-N-cyclohexyl-2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 100547011
2-[(4-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
CID 132626616
N-cyclopentyl-2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 132624462
(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100564611
N-cyclopentyl-2-[(4-fluorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132623938
(2R)-N-cyclopentyl-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 125061578
N-cyclopentyl-2-[(4-fluorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132626475
N-cyclopentyl-2-[4-(4-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 132623257

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[(4-fluorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide?
The IUPAC name of N-cyclopentyl-2-[(4-fluorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide (CID 132621782) is N-cyclopentyl-2-[(4-fluorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide.
What is the SMILES notation for N-cyclopentyl-2-[(4-fluorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide?
The canonical SMILES for N-cyclopentyl-2-[(4-fluorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide is CCC(C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of N-cyclopentyl-2-[(4-fluorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide?
The InChIKey is MHCSFOSPBSYTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN3O4S/c1-3-25(27(33)29-23-10-7-8-11-23)30(20-21-15-17-22(28)18-16-21)26(32)14-9-19-31(36(2,34)35)24-12-5-4-6-13-24/h4-6,12-13,15-18,23,25H,3,7-11,14,19-20H2,1-2H3,(H,29,33).
What are the key properties of N-cyclopentyl-2-[(4-fluorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide?
N-cyclopentyl-2-[(4-fluorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide has a molecular weight of 517.67 g/mol, XLogP of 4.24, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[(4-fluorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide is sourced from PubChem (CID 132621782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).