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

C27H35F2N3O4S — CID 100559039

IUPACN-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
SMILESC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C27H35F2N3O4S/c1-20(27(34)30-22-12-4-3-5-13-22)31(19-21-11-6-7-14-23(21)28)26(33)17-10-18-32(37(2,35)36)25-16-9-8-15-24(25)29/h6-9,11,14-16,20,22H,3-5,10,12-13,17-19H2,1-2H3,(H,30,34)/t20-/m1/s1
InChIKeyABKJRHIYAYXCMM-HXUWFJFHSA-N
MW535.66 g/mol
LogP4.38
Rot. Bonds11

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

N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide (PubChem CID 100559039) has the molecular formula C27H35F2N3O4S and a molecular weight of 535.66 g/mol. Its IUPAC name is N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
PubChem CID100559039
Molecular FormulaC27H35F2N3O4S
Molecular Weight535.66 g/mol
Exact Mass535.23
IUPAC NameN-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
SMILESC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C27H35F2N3O4S/c1-20(27(34)30-22-12-4-3-5-13-22)31(19-21-11-6-7-14-23(21)28)26(33)17-10-18-32(37(2,35)36)25-16-9-8-15-24(25)29/h6-9,11,14-16,20,22H,3-5,10,12-13,17-19H2,1-2H3,(H,30,34)/t20-/m1/s1
InChIKeyABKJRHIYAYXCMM-HXUWFJFHSA-N
XLogP4.38
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.66
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 133198701
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 132623900
N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 132621734
4-(3-chloro-N-methylsulfonylanilino)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
CID 100558701
N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 125092222
N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125049982
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 100558929
N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 100564499
N-cyclohexyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133174754
N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide
CID 133174890
N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 132621742
2-[(2-chlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132622658

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide?
The IUPAC name of N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide (CID 100559039) is N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide.
What is the SMILES notation for N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide?
The canonical SMILES for N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide is C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O.
What is the InChIKey of N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide?
The InChIKey is ABKJRHIYAYXCMM-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H35F2N3O4S/c1-20(27(34)30-22-12-4-3-5-13-22)31(19-21-11-6-7-14-23(21)28)26(33)17-10-18-32(37(2,35)36)25-16-9-8-15-24(25)29/h6-9,11,14-16,20,22H,3-5,10,12-13,17-19H2,1-2H3,(H,30,34)/t20-/m1/s1.
What are the key properties of N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide?
N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide has a molecular weight of 535.66 g/mol, XLogP of 4.38, 11 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-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide is sourced from PubChem (CID 100559039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).