tert-butyl N-[2-[[2-[[(2S)-1-(tert-butylamino)-4-[(2,4-dimethylphenyl)methyl-methylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate

C33H46F3N5O5 — CID 69318832

IUPACtert-butyl N-[2-[[2-[[(2S)-1-(tert-butylamino)-4-[(2,4-dimethylphenyl)methyl-methylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
SMILESCc1ccc(CN(C)CC[C@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)OC(C)(C)C)C(=O)NC(C)(C)C)c(C)c1
InChIInChI=1S/C33H46F3N5O5/c1-20-10-11-22(21(2)16-20)19-41(9)15-14-26(29(44)40-31(3,4)5)38-27(42)18-37-28(43)24-17-23(33(34,35)36)12-13-25(24)39-30(45)46-32(6,7)8/h10-13,16-17,26H,14-15,18-19H2,1-9H3,(H,37,43)(H,38,42)(H,39,45)(H,40,44)/t26-/m0/s1
InChIKeyIYOCTVFQXVEVKD-SANMLTNESA-N
MW649.76 g/mol
LogP5.32
Rot. Bonds11

About tert-butyl N-[2-[[2-[[(2S)-1-(tert-butylamino)-4-[(2,4-dimethylphenyl)methyl-methylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate

tert-butyl N-[2-[[2-[[(2S)-1-(tert-butylamino)-4-[(2,4-dimethylphenyl)methyl-methylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate (PubChem CID 69318832) has the molecular formula C33H46F3N5O5 and a molecular weight of 649.76 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[[(2S)-1-(tert-butylamino)-4-[(2,4-dimethylphenyl)methyl-methylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[[(2S)-1-(tert-butylamino)-4-[(2,4-dimethylphenyl)methyl-methylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
PubChem CID69318832
Molecular FormulaC33H46F3N5O5
Molecular Weight649.76 g/mol
Exact Mass649.35
IUPAC Nametert-butyl N-[2-[[2-[[(2S)-1-(tert-butylamino)-4-[(2,4-dimethylphenyl)methyl-methylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
SMILESCc1ccc(CN(C)CC[C@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)OC(C)(C)C)C(=O)NC(C)(C)C)c(C)c1
InChIInChI=1S/C33H46F3N5O5/c1-20-10-11-22(21(2)16-20)19-41(9)15-14-26(29(44)40-31(3,4)5)38-27(42)18-37-28(43)24-17-23(33(34,35)36)12-13-25(24)39-30(45)46-32(6,7)8/h10-13,16-17,26H,14-15,18-19H2,1-9H3,(H,37,43)(H,38,42)(H,39,45)(H,40,44)/t26-/m0/s1
InChIKeyIYOCTVFQXVEVKD-SANMLTNESA-N
XLogP5.32
TPSA128.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.76
LogP ≤ 55.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[2-[[2-[[(2S)-1-(tert-butylamino)-4-[(2,4-dimethylphenyl)methyl-methylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate with MolForge

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Related Compounds

(2S)-3-[(2,4-dimethylphenyl)methylamino]-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid
CID 69321109
N-[2-[[(2S)-1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-(naphthalen-2-ylmethylamino)-5-(trifluoromethyl)benzamide
CID 23405933
N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(ethylcarbamoylamino)-5-(trifluoromethyl)benzamide
CID 10231479
N-[2-[[(2R)-1-(tert-butylamino)-3-[2-(2,4-dimethylphenyl)ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 154452790
tert-butyl N-[2-[[2-oxo-2-(piperidin-4-ylmethylamino)ethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
CID 18426225
tert-butyl N-[(1R,2S)-2-[[2-[[2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate
CID 24799074
N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylamino)-5-(trifluoromethyl)benzamide
CID 10165625
N-[2-[[1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(2-methylpropylamino)-5-(trifluoromethyl)benzamide
CID 22268720
N-[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
CID 91563601
tert-butyl N-[2-[[2-[[(3R)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
CID 54205273
tert-butyl N-[2-[[2-[[(3R)-1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
CID 69212304
tert-butyl N-[2-(2-methoxyethylcarbamoyl)-4-methylphenyl]carbamate
CID 90291485

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[[(2S)-1-(tert-butylamino)-4-[(2,4-dimethylphenyl)methyl-methylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-[[(2S)-1-(tert-butylamino)-4-[(2,4-dimethylphenyl)methyl-methylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate (CID 69318832) is tert-butyl N-[2-[[2-[[(2S)-1-(tert-butylamino)-4-[(2,4-dimethylphenyl)methyl-methylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-[[(2S)-1-(tert-butylamino)-4-[(2,4-dimethylphenyl)methyl-methylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-[[(2S)-1-(tert-butylamino)-4-[(2,4-dimethylphenyl)methyl-methylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate is Cc1ccc(CN(C)CC[C@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)OC(C)(C)C)C(=O)NC(C)(C)C)c(C)c1.
What is the InChIKey of tert-butyl N-[2-[[2-[[(2S)-1-(tert-butylamino)-4-[(2,4-dimethylphenyl)methyl-methylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate?
The InChIKey is IYOCTVFQXVEVKD-SANMLTNESA-N. The full InChI is InChI=1S/C33H46F3N5O5/c1-20-10-11-22(21(2)16-20)19-41(9)15-14-26(29(44)40-31(3,4)5)38-27(42)18-37-28(43)24-17-23(33(34,35)36)12-13-25(24)39-30(45)46-32(6,7)8/h10-13,16-17,26H,14-15,18-19H2,1-9H3,(H,37,43)(H,38,42)(H,39,45)(H,40,44)/t26-/m0/s1.
What are the key properties of tert-butyl N-[2-[[2-[[(2S)-1-(tert-butylamino)-4-[(2,4-dimethylphenyl)methyl-methylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate?
tert-butyl N-[2-[[2-[[(2S)-1-(tert-butylamino)-4-[(2,4-dimethylphenyl)methyl-methylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 649.76 g/mol, XLogP of 5.32, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-[[(2S)-1-(tert-butylamino)-4-[(2,4-dimethylphenyl)methyl-methylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 69318832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).