N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide

C28H38FN3O5S — CID 125049982

IUPACN-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
SMILESCOc1cccc(CN(C(=O)CCCN(c2ccccc2F)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C28H38FN3O5S/c1-21(28(34)30-23-12-5-4-6-13-23)31(20-22-11-9-14-24(19-22)37-2)27(33)17-10-18-32(38(3,35)36)26-16-8-7-15-25(26)29/h7-9,11,14-16,19,21,23H,4-6,10,12-13,17-18,20H2,1-3H3,(H,30,34)/t21-/m1/s1
InChIKeyAPKIUPIAIQWVPQ-OAQYLSRUSA-N
MW547.69 g/mol
LogP4.25
Rot. Bonds12

About N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide

N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide (PubChem CID 125049982) has the molecular formula C28H38FN3O5S and a molecular weight of 547.69 g/mol. Its IUPAC name is N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
PubChem CID125049982
Molecular FormulaC28H38FN3O5S
Molecular Weight547.69 g/mol
Exact Mass547.25
IUPAC NameN-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
SMILESCOc1cccc(CN(C(=O)CCCN(c2ccccc2F)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C28H38FN3O5S/c1-21(28(34)30-23-12-5-4-6-13-23)31(20-22-11-9-14-24(19-22)37-2)27(33)17-10-18-32(38(3,35)36)26-16-8-7-15-25(26)29/h7-9,11,14-16,19,21,23H,4-6,10,12-13,17-18,20H2,1-3H3,(H,30,34)/t21-/m1/s1
InChIKeyAPKIUPIAIQWVPQ-OAQYLSRUSA-N
XLogP4.25
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.69
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125062690
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 132630815
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 100510656
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 100510007
N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125060562
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 100558929
N-benzyl-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 125053396
N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 100559039
N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125058990
(2R)-N-cyclohexyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100593341
N-benzyl-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 125056748
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 132623900

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide?
The IUPAC name of N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide (CID 125049982) is N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide.
What is the SMILES notation for N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide?
The canonical SMILES for N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide is COc1cccc(CN(C(=O)CCCN(c2ccccc2F)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)c1.
What is the InChIKey of N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide?
The InChIKey is APKIUPIAIQWVPQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H38FN3O5S/c1-21(28(34)30-23-12-5-4-6-13-23)31(20-22-11-9-14-24(19-22)37-2)27(33)17-10-18-32(38(3,35)36)26-16-8-7-15-25(26)29/h7-9,11,14-16,19,21,23H,4-6,10,12-13,17-18,20H2,1-3H3,(H,30,34)/t21-/m1/s1.
What are the key properties of N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide?
N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide has a molecular weight of 547.69 g/mol, XLogP of 4.25, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide is sourced from PubChem (CID 125049982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).