N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide

C28H37Cl2N3O5S — CID 125055690

IUPACN-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
SMILESCOc1ccccc1N(CCCC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C28H37Cl2N3O5S/c1-20(28(35)31-23-10-5-4-6-11-23)32(19-21-15-16-22(29)18-24(21)30)27(34)14-9-17-33(39(3,36)37)25-12-7-8-13-26(25)38-2/h7-8,12-13,15-16,18,20,23H,4-6,9-11,14,17,19H2,1-3H3,(H,31,35)/t20-/m1/s1
InChIKeyIHWAJYQNBIGROK-HXUWFJFHSA-N
MW598.59 g/mol
LogP5.41
Rot. Bonds12

About N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide

N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide (PubChem CID 125055690) has the molecular formula C28H37Cl2N3O5S and a molecular weight of 598.59 g/mol. Its IUPAC name is N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
PubChem CID125055690
Molecular FormulaC28H37Cl2N3O5S
Molecular Weight598.59 g/mol
Exact Mass597.18
IUPAC NameN-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
SMILESCOc1ccccc1N(CCCC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C28H37Cl2N3O5S/c1-20(28(35)31-23-10-5-4-6-11-23)32(19-21-15-16-22(29)18-24(21)30)27(34)14-9-17-33(39(3,36)37)25-12-7-8-13-26(25)38-2/h7-8,12-13,15-16,18,20,23H,4-6,9-11,14,17,19H2,1-3H3,(H,31,35)/t20-/m1/s1
InChIKeyIHWAJYQNBIGROK-HXUWFJFHSA-N
XLogP5.41
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.59
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 132627001
N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 133253757
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 132635379
N-[(2,4-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 100502442
N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)butanamide
CID 132636145
N-[(2-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)butanamide
CID 132633508
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]-N-[(2,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 132634941
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 132632409
N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132632829
N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide
CID 100532649
N-[(2,4-dichlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 125065975

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide (CID 125055690) is N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide is COc1ccccc1N(CCCC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O.
What is the InChIKey of N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide?
The InChIKey is IHWAJYQNBIGROK-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H37Cl2N3O5S/c1-20(28(35)31-23-10-5-4-6-11-23)32(19-21-15-16-22(29)18-24(21)30)27(34)14-9-17-33(39(3,36)37)25-12-7-8-13-26(25)38-2/h7-8,12-13,15-16,18,20,23H,4-6,9-11,14,17,19H2,1-3H3,(H,31,35)/t20-/m1/s1.
What are the key properties of N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide?
N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide has a molecular weight of 598.59 g/mol, XLogP of 5.41, 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]-N-[(2,4-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 125055690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).