N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide

C27H37Cl2N3O4S — CID 125053454

IUPACN-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
SMILESCc1cccc(N(CCCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1C
InChIInChI=1S/C27H37Cl2N3O4S/c1-18-11-8-14-24(19(18)2)32(37(7,35)36)16-10-15-25(33)31(20(3)26(34)30-27(4,5)6)17-21-22(28)12-9-13-23(21)29/h8-9,11-14,20H,10,15-17H2,1-7H3,(H,30,34)/t20-/m1/s1
InChIKeyGTHQJCYCTDQSLU-HXUWFJFHSA-N
MW570.58 g/mol
LogP5.49
Rot. Bonds10

About N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide

N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide (PubChem CID 125053454) has the molecular formula C27H37Cl2N3O4S and a molecular weight of 570.58 g/mol. Its IUPAC name is N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
PubChem CID125053454
Molecular FormulaC27H37Cl2N3O4S
Molecular Weight570.58 g/mol
Exact Mass569.19
IUPAC NameN-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
SMILESCc1cccc(N(CCCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1C
InChIInChI=1S/C27H37Cl2N3O4S/c1-18-11-8-14-24(19(18)2)32(37(7,35)36)16-10-15-25(33)31(20(3)26(34)30-27(4,5)6)17-21-22(28)12-9-13-23(21)29/h8-9,11-14,20H,10,15-17H2,1-7H3,(H,30,34)/t20-/m1/s1
InChIKeyGTHQJCYCTDQSLU-HXUWFJFHSA-N
XLogP5.49
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.58
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 132736679
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 125091373
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2,6-dichlorophenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 132692545
N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132733293
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 132734006
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 132739054
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2,6-dichlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132748519
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 132747640
N-[(2-chlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132735117
N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132634979
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 125086519
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 132725787

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide (CID 125053454) is N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide is Cc1cccc(N(CCCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1C.
What is the InChIKey of N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide?
The InChIKey is GTHQJCYCTDQSLU-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H37Cl2N3O4S/c1-18-11-8-14-24(19(18)2)32(37(7,35)36)16-10-15-25(33)31(20(3)26(34)30-27(4,5)6)17-21-22(28)12-9-13-23(21)29/h8-9,11-14,20H,10,15-17H2,1-7H3,(H,30,34)/t20-/m1/s1.
What are the key properties of N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide?
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide has a molecular weight of 570.58 g/mol, XLogP of 5.49, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 125053454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).