N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide

C33H38Cl2FN3O4S — CID 125080929

IUPACN-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
SMILESCS(=O)(=O)N(CCCC(=O)N(Cc1c(Cl)cccc1Cl)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccc(F)cc1
InChIInChI=1S/C33H38Cl2FN3O4S/c1-44(42,43)39(27-19-17-25(36)18-20-27)21-9-16-32(40)38(23-28-29(34)14-8-15-30(28)35)31(22-24-10-4-2-5-11-24)33(41)37-26-12-6-3-7-13-26/h2,4-5,8,10-11,14-15,17-20,26,31H,3,6-7,9,12-13,16,21-23H2,1H3,(H,37,41)/t31-/m1/s1
InChIKeyNGOCTSBCLKMZLF-WJOKGBTCSA-N
MW662.66 g/mol
LogP6.77
Rot. Bonds13

About N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide

N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide (PubChem CID 125080929) has the molecular formula C33H38Cl2FN3O4S and a molecular weight of 662.66 g/mol. Its IUPAC name is N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
PubChem CID125080929
Molecular FormulaC33H38Cl2FN3O4S
Molecular Weight662.66 g/mol
Exact Mass661.19
IUPAC NameN-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
SMILESCS(=O)(=O)N(CCCC(=O)N(Cc1c(Cl)cccc1Cl)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccc(F)cc1
InChIInChI=1S/C33H38Cl2FN3O4S/c1-44(42,43)39(27-19-17-25(36)18-20-27)21-9-16-32(40)38(23-28-29(34)14-8-15-30(28)35)31(22-24-10-4-2-5-11-24)33(41)37-26-12-6-3-7-13-26/h2,4-5,8,10-11,14-15,17-20,26,31H,3,6-7,9,12-13,16,21-23H2,1H3,(H,37,41)/t31-/m1/s1
InChIKeyNGOCTSBCLKMZLF-WJOKGBTCSA-N
XLogP6.77
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.66
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide with MolForge

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Related Compounds

4-(4-chloro-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide
CID 133261222
N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 133177122
N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 125082958
N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 125069263
N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 125073741
N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 125089455
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 100505011
4-(3-chloro-N-methylsulfonylanilino)-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide
CID 100542441
N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 125100883
N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 125086650
N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 133251475
N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 100536556

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide (CID 125080929) is N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide is CS(=O)(=O)N(CCCC(=O)N(Cc1c(Cl)cccc1Cl)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccc(F)cc1.
What is the InChIKey of N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide?
The InChIKey is NGOCTSBCLKMZLF-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H38Cl2FN3O4S/c1-44(42,43)39(27-19-17-25(36)18-20-27)21-9-16-32(40)38(23-28-29(34)14-8-15-30(28)35)31(22-24-10-4-2-5-11-24)33(41)37-26-12-6-3-7-13-26/h2,4-5,8,10-11,14-15,17-20,26,31H,3,6-7,9,12-13,16,21-23H2,1H3,(H,37,41)/t31-/m1/s1.
What are the key properties of N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide?
N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide has a molecular weight of 662.66 g/mol, XLogP of 6.77, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 125080929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).