N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide

C28H37Cl2N3O4S — CID 132632480

IUPACN-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O
InChIInChI=1S/C28H37Cl2N3O4S/c1-4-26(28(35)31-21-9-5-6-10-21)32(19-23-24(29)11-7-12-25(23)30)27(34)13-8-18-33(38(3,36)37)22-16-14-20(2)15-17-22/h7,11-12,14-17,21,26H,4-6,8-10,13,18-19H2,1-3H3,(H,31,35)
InChIKeyNWTBZRGXSFNVES-UHFFFAOYSA-N
MW582.59 g/mol
LogP5.71
Rot. Bonds12

About N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide

N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide (PubChem CID 132632480) has the molecular formula C28H37Cl2N3O4S and a molecular weight of 582.59 g/mol. Its IUPAC name is N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
PubChem CID132632480
Molecular FormulaC28H37Cl2N3O4S
Molecular Weight582.59 g/mol
Exact Mass581.19
IUPAC NameN-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O
InChIInChI=1S/C28H37Cl2N3O4S/c1-4-26(28(35)31-21-9-5-6-10-21)32(19-23-24(29)11-7-12-25(23)30)27(34)13-8-18-33(38(3,36)37)22-16-14-20(2)15-17-22/h7,11-12,14-17,21,26H,4-6,8-10,13,18-19H2,1-3H3,(H,31,35)
InChIKeyNWTBZRGXSFNVES-UHFFFAOYSA-N
XLogP5.71
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 ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100587342
(2S)-2-[(2-chlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
CID 100554810
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100587704
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100586487
N-cyclopentyl-2-[4-(4-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 132623257
N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132634979
(2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 125092605
(2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100741610
N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide
CID 132641715
N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 125062197
N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 132635388
N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 125055756

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The IUPAC name of N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide (CID 132632480) is N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide.
What is the SMILES notation for N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The canonical SMILES for N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide is CCC(C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O.
What is the InChIKey of N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The InChIKey is NWTBZRGXSFNVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37Cl2N3O4S/c1-4-26(28(35)31-21-9-5-6-10-21)32(19-23-24(29)11-7-12-25(23)30)27(34)13-8-18-33(38(3,36)37)22-16-14-20(2)15-17-22/h7,11-12,14-17,21,26H,4-6,8-10,13,18-19H2,1-3H3,(H,31,35).
What are the key properties of N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide?
N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide has a molecular weight of 582.59 g/mol, XLogP of 5.71, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide is sourced from PubChem (CID 132632480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).