N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide

C28H37Cl2N3O4S — CID 125062197

IUPACN-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
SMILESCCc1ccc(N(CCCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C28H37Cl2N3O4S/c1-4-21-14-16-23(17-15-21)33(38(3,36)37)18-8-13-27(34)32(19-24-25(29)11-7-12-26(24)30)20(2)28(35)31-22-9-5-6-10-22/h7,11-12,14-17,20,22H,4-6,8-10,13,18-19H2,1-3H3,(H,31,35)/t20-/m1/s1
InChIKeyZJNMWXGQBVCSAR-HXUWFJFHSA-N
MW582.59 g/mol
LogP5.58
Rot. Bonds12

About N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide

N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide (PubChem CID 125062197) has the molecular formula C28H37Cl2N3O4S and a molecular weight of 582.59 g/mol. Its IUPAC name is N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
PubChem CID125062197
Molecular FormulaC28H37Cl2N3O4S
Molecular Weight582.59 g/mol
Exact Mass581.19
IUPAC NameN-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
SMILESCCc1ccc(N(CCCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C28H37Cl2N3O4S/c1-4-21-14-16-23(17-15-21)33(38(3,36)37)18-8-13-27(34)32(19-24-25(29)11-7-12-26(24)30)20(2)28(35)31-22-9-5-6-10-22/h7,11-12,14-17,20,22H,4-6,8-10,13,18-19H2,1-3H3,(H,31,35)/t20-/m1/s1
InChIKeyZJNMWXGQBVCSAR-HXUWFJFHSA-N
XLogP5.58
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.59
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 125055756
N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 132635388
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 100505011
N-[(3-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 125092165
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 100500778
N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 125062068
N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 125062742
N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132632480
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100587342
N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 125062695
N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 100570704
N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 132639595

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide (CID 125062197) is N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide is CCc1ccc(N(CCCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1.
What is the InChIKey of N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide?
The InChIKey is ZJNMWXGQBVCSAR-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H37Cl2N3O4S/c1-4-21-14-16-23(17-15-21)33(38(3,36)37)18-8-13-27(34)32(19-24-25(29)11-7-12-26(24)30)20(2)28(35)31-22-9-5-6-10-22/h7,11-12,14-17,20,22H,4-6,8-10,13,18-19H2,1-3H3,(H,31,35)/t20-/m1/s1.
What are the key properties of N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide?
N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide has a molecular weight of 582.59 g/mol, XLogP of 5.58, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 125062197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).