N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide

C28H37Cl2N3O4S — CID 100500448

IUPACN-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
SMILESCc1cccc(N(CCCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C28H37Cl2N3O4S/c1-20-9-7-12-24(17-20)33(38(3,36)37)16-8-13-27(34)32(19-22-14-15-25(29)26(30)18-22)21(2)28(35)31-23-10-5-4-6-11-23/h7,9,12,14-15,17-18,21,23H,4-6,8,10-11,13,16,19H2,1-3H3,(H,31,35)/t21-/m0/s1
InChIKeyPUQJLQWWMQJCKK-NRFANRHFSA-N
MW582.59 g/mol
LogP5.71
Rot. Bonds11

About N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide

N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide (PubChem CID 100500448) has the molecular formula C28H37Cl2N3O4S and a molecular weight of 582.59 g/mol. Its IUPAC name is N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
PubChem CID100500448
Molecular FormulaC28H37Cl2N3O4S
Molecular Weight582.59 g/mol
Exact Mass581.19
IUPAC NameN-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
SMILESCc1cccc(N(CCCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C28H37Cl2N3O4S/c1-20-9-7-12-24(17-20)33(38(3,36)37)16-8-13-27(34)32(19-22-14-15-25(29)26(30)18-22)21(2)28(35)31-23-10-5-4-6-11-23/h7,9,12,14-15,17-18,21,23H,4-6,8,10-11,13,16,19H2,1-3H3,(H,31,35)/t21-/m0/s1
InChIKeyPUQJLQWWMQJCKK-NRFANRHFSA-N
XLogP5.71
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.59
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 125052445
N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 100537456
4-(3-chloro-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
CID 132626630
N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 125062742
N-benzyl-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 125056160
N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 125062068
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 100500778
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide
CID 100500844
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 100500657
4-(3-chloro-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 132626631
N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 125100635
N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 125059040

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide (CID 100500448) is N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide is Cc1cccc(N(CCCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1.
What is the InChIKey of N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide?
The InChIKey is PUQJLQWWMQJCKK-NRFANRHFSA-N. The full InChI is InChI=1S/C28H37Cl2N3O4S/c1-20-9-7-12-24(17-20)33(38(3,36)37)16-8-13-27(34)32(19-22-14-15-25(29)26(30)18-22)21(2)28(35)31-23-10-5-4-6-11-23/h7,9,12,14-15,17-18,21,23H,4-6,8,10-11,13,16,19H2,1-3H3,(H,31,35)/t21-/m0/s1.
What are the key properties of N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide?
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide has a molecular weight of 582.59 g/mol, XLogP of 5.71, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 100500448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).