N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide

C27H36FN3O4S — CID 125056745

IUPACN-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
SMILESCc1ccc(N(CCCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C27H36FN3O4S/c1-20-10-16-25(17-11-20)31(36(3,34)35)18-6-9-26(32)30(19-22-12-14-23(28)15-13-22)21(2)27(33)29-24-7-4-5-8-24/h10-17,21,24H,4-9,18-19H2,1-3H3,(H,29,33)/t21-/m1/s1
InChIKeyMDLUPPIRNINEGG-OAQYLSRUSA-N
MW517.67 g/mol
LogP4.16
Rot. Bonds11

About N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide

N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide (PubChem CID 125056745) has the molecular formula C27H36FN3O4S and a molecular weight of 517.67 g/mol. Its IUPAC name is N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
PubChem CID125056745
Molecular FormulaC27H36FN3O4S
Molecular Weight517.67 g/mol
Exact Mass517.24
IUPAC NameN-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
SMILESCc1ccc(N(CCCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C27H36FN3O4S/c1-20-10-16-25(17-11-20)31(36(3,34)35)18-6-9-26(32)30(19-22-12-14-23(28)15-13-22)21(2)27(33)29-24-7-4-5-8-24/h10-17,21,24H,4-9,18-19H2,1-3H3,(H,29,33)/t21-/m1/s1
InChIKeyMDLUPPIRNINEGG-OAQYLSRUSA-N
XLogP4.16
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 133196398
(2R)-N-cyclohexyl-2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 100547011
N-[(4-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 125079951
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 132626777
(2R)-N-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125059057
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 132626208
N-cyclopentyl-2-[4-(4-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 132623257
N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 132621742
N-[(3-chlorophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 125080847
N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 133198701
(2R)-N-cyclohexyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 125051309
(2R)-N-cyclohexyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 125050659

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide (CID 125056745) is N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide is Cc1ccc(N(CCCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1.
What is the InChIKey of N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide?
The InChIKey is MDLUPPIRNINEGG-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H36FN3O4S/c1-20-10-16-25(17-11-20)31(36(3,34)35)18-6-9-26(32)30(19-22-12-14-23(28)15-13-22)21(2)27(33)29-24-7-4-5-8-24/h10-17,21,24H,4-9,18-19H2,1-3H3,(H,29,33)/t21-/m1/s1.
What are the key properties of N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide?
N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide has a molecular weight of 517.67 g/mol, XLogP of 4.16, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 125056745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).