N-tert-butyl-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-chlorophenyl)methyl]amino]butanamide

C27H37Cl2N3O4S — CID 132743756

IUPACN-tert-butyl-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-chlorophenyl)methyl]amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O
InChIInChI=1S/C27H37Cl2N3O4S/c1-7-23(26(34)30-27(3,4)5)31(18-20-11-14-21(28)15-12-20)25(33)9-8-16-32(37(6,35)36)24-17-22(29)13-10-19(24)2/h10-15,17,23H,7-9,16,18H2,1-6H3,(H,30,34)
InChIKeyOCSVCAXDUBUHMW-UHFFFAOYSA-N
MW570.58 g/mol
LogP5.57
Rot. Bonds11

About N-tert-butyl-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-chlorophenyl)methyl]amino]butanamide

N-tert-butyl-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-chlorophenyl)methyl]amino]butanamide (PubChem CID 132743756) has the molecular formula C27H37Cl2N3O4S and a molecular weight of 570.58 g/mol. Its IUPAC name is N-tert-butyl-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-chlorophenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-chlorophenyl)methyl]amino]butanamide
PubChem CID132743756
Molecular FormulaC27H37Cl2N3O4S
Molecular Weight570.58 g/mol
Exact Mass569.19
IUPAC NameN-tert-butyl-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-chlorophenyl)methyl]amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O
InChIInChI=1S/C27H37Cl2N3O4S/c1-7-23(26(34)30-27(3,4)5)31(18-20-11-14-21(28)15-12-20)25(33)9-8-16-32(37(6,35)36)24-17-22(29)13-10-19(24)2/h10-15,17,23H,7-9,16,18H2,1-6H3,(H,30,34)
InChIKeyOCSVCAXDUBUHMW-UHFFFAOYSA-N
XLogP5.57
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.58
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]butanamide
CID 132743755
(2R)-N-[(2S)-butan-2-yl]-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-chlorophenyl)methyl]amino]butanamide
CID 100703938
N-tert-butyl-2-[(4-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132738487
N-tert-butyl-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 132735205
(2S)-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100593986
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]butanamide
CID 132748543
2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132739008
(2R)-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100506750
N-butan-2-yl-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]butanamide
CID 132751521
(2S)-N-[(2R)-butan-2-yl]-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]butanamide
CID 125073204
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]butanamide
CID 133153888
2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132632024

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-chlorophenyl)methyl]amino]butanamide?
The IUPAC name of N-tert-butyl-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-chlorophenyl)methyl]amino]butanamide (CID 132743756) is N-tert-butyl-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-chlorophenyl)methyl]amino]butanamide.
What is the SMILES notation for N-tert-butyl-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-chlorophenyl)methyl]amino]butanamide?
The canonical SMILES for N-tert-butyl-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-chlorophenyl)methyl]amino]butanamide is CCC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O.
What is the InChIKey of N-tert-butyl-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-chlorophenyl)methyl]amino]butanamide?
The InChIKey is OCSVCAXDUBUHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37Cl2N3O4S/c1-7-23(26(34)30-27(3,4)5)31(18-20-11-14-21(28)15-12-20)25(33)9-8-16-32(37(6,35)36)24-17-22(29)13-10-19(24)2/h10-15,17,23H,7-9,16,18H2,1-6H3,(H,30,34).
What are the key properties of N-tert-butyl-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-chlorophenyl)methyl]amino]butanamide?
N-tert-butyl-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-chlorophenyl)methyl]amino]butanamide has a molecular weight of 570.58 g/mol, XLogP of 5.57, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-chlorophenyl)methyl]amino]butanamide is sourced from PubChem (CID 132743756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).