N-[2-[[(2S)-1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethylsulfanyl)benzamide

C26H33F3N4O3S — CID 10165716

IUPACN-[2-[[(2S)-1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethylsulfanyl)benzamide
SMILESCc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(SC(F)(F)F)c2)C(=O)NC(C)(C)C)c(C)c1
InChIInChI=1S/C26H33F3N4O3S/c1-16-9-10-19(17(2)11-16)13-30-14-21(24(36)33-25(3,4)5)32-22(34)15-31-23(35)18-7-6-8-20(12-18)37-26(27,28)29/h6-12,21,30H,13-15H2,1-5H3,(H,31,35)(H,32,34)(H,33,36)/t21-/m0/s1
InChIKeyWECKWZIUSZAMKC-NRFANRHFSA-N
MW538.64 g/mol
LogP3.83
Rot. Bonds10

About N-[2-[[(2S)-1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethylsulfanyl)benzamide

N-[2-[[(2S)-1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethylsulfanyl)benzamide (PubChem CID 10165716) has the molecular formula C26H33F3N4O3S and a molecular weight of 538.64 g/mol. Its IUPAC name is N-[2-[[(2S)-1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(2S)-1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethylsulfanyl)benzamide
PubChem CID10165716
Molecular FormulaC26H33F3N4O3S
Molecular Weight538.64 g/mol
Exact Mass538.22
IUPAC NameN-[2-[[(2S)-1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethylsulfanyl)benzamide
SMILESCc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(SC(F)(F)F)c2)C(=O)NC(C)(C)C)c(C)c1
InChIInChI=1S/C26H33F3N4O3S/c1-16-9-10-19(17(2)11-16)13-30-14-21(24(36)33-25(3,4)5)32-22(34)15-31-23(35)18-7-6-8-20(12-18)37-26(27,28)29/h6-12,21,30H,13-15H2,1-5H3,(H,31,35)(H,32,34)(H,33,36)/t21-/m0/s1
InChIKeyWECKWZIUSZAMKC-NRFANRHFSA-N
XLogP3.83
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.64
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethylsulfanyl)benzamide?
The IUPAC name of N-[2-[[(2S)-1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethylsulfanyl)benzamide (CID 10165716) is N-[2-[[(2S)-1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethylsulfanyl)benzamide.
What is the SMILES notation for N-[2-[[(2S)-1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethylsulfanyl)benzamide?
The canonical SMILES for N-[2-[[(2S)-1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethylsulfanyl)benzamide is Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(SC(F)(F)F)c2)C(=O)NC(C)(C)C)c(C)c1.
What is the InChIKey of N-[2-[[(2S)-1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethylsulfanyl)benzamide?
The InChIKey is WECKWZIUSZAMKC-NRFANRHFSA-N. The full InChI is InChI=1S/C26H33F3N4O3S/c1-16-9-10-19(17(2)11-16)13-30-14-21(24(36)33-25(3,4)5)32-22(34)15-31-23(35)18-7-6-8-20(12-18)37-26(27,28)29/h6-12,21,30H,13-15H2,1-5H3,(H,31,35)(H,32,34)(H,33,36)/t21-/m0/s1.
What are the key properties of N-[2-[[(2S)-1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethylsulfanyl)benzamide?
N-[2-[[(2S)-1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethylsulfanyl)benzamide has a molecular weight of 538.64 g/mol, XLogP of 3.83, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethylsulfanyl)benzamide is sourced from PubChem (CID 10165716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).