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

C27H38FN3O4S — CID 132731000

IUPACN-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
SMILESCc1ccc(N(CCCC(=O)N(Cc2ccc(F)cc2)C(C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1C
InChIInChI=1S/C27H38FN3O4S/c1-19-10-15-24(17-20(19)2)31(36(7,34)35)16-8-9-25(32)30(18-22-11-13-23(28)14-12-22)21(3)26(33)29-27(4,5)6/h10-15,17,21H,8-9,16,18H2,1-7H3,(H,29,33)
InChIKeyWHZQZDKKVWSWML-UHFFFAOYSA-N
MW519.68 g/mol
LogP4.32
Rot. Bonds10

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

N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide (PubChem CID 132731000) has the molecular formula C27H38FN3O4S and a molecular weight of 519.68 g/mol. Its IUPAC name is N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
PubChem CID132731000
Molecular FormulaC27H38FN3O4S
Molecular Weight519.68 g/mol
Exact Mass519.26
IUPAC NameN-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
SMILESCc1ccc(N(CCCC(=O)N(Cc2ccc(F)cc2)C(C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1C
InChIInChI=1S/C27H38FN3O4S/c1-19-10-15-24(17-20(19)2)31(36(7,34)35)16-8-9-25(32)30(18-22-11-13-23(28)14-12-22)21(3)26(33)29-27(4,5)6/h10-15,17,21H,8-9,16,18H2,1-7H3,(H,29,33)
InChIKeyWHZQZDKKVWSWML-UHFFFAOYSA-N
XLogP4.32
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.68
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 125092022
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 132734015
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125070669
N-benzyl-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide
CID 132728239
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 132734479
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(4-methylphenyl)methyl]butanamide
CID 132737334
N-[1-(butylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 132729702
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 132731645
(2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125058933
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 132742830
N-tert-butyl-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 132945049
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 125059254

Frequently Asked Questions

What is the IUPAC name of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide?
The IUPAC name of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide (CID 132731000) is N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide.
What is the SMILES notation for N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide?
The canonical SMILES for N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide is Cc1ccc(N(CCCC(=O)N(Cc2ccc(F)cc2)C(C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1C.
What is the InChIKey of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide?
The InChIKey is WHZQZDKKVWSWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FN3O4S/c1-19-10-15-24(17-20(19)2)31(36(7,34)35)16-8-9-25(32)30(18-22-11-13-23(28)14-12-22)21(3)26(33)29-27(4,5)6/h10-15,17,21H,8-9,16,18H2,1-7H3,(H,29,33).
What are the key properties of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide?
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide has a molecular weight of 519.68 g/mol, XLogP of 4.32, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide is sourced from PubChem (CID 132731000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).