tert-butyl N-[(1R,2S)-2-[[2-[[2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate

C25H36F3N5O5 — CID 24799074

IUPACtert-butyl N-[(1R,2S)-2-[[2-[[2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate
SMILESCC(C)NC(=O)Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@H]1CCCC[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C25H36F3N5O5/c1-14(2)30-22(36)32-17-11-10-15(25(26,27)28)12-16(17)21(35)29-13-20(34)31-18-8-6-7-9-19(18)33-23(37)38-24(3,4)5/h10-12,14,18-19H,6-9,13H2,1-5H3,(H,29,35)(H,31,34)(H,33,37)(H2,30,32,36)/t18-,19+/m0/s1
InChIKeyQZUFALKGJKDJBR-RBUKOAKNSA-N
MW543.59 g/mol
LogP3.92
Rot. Bonds7

About tert-butyl N-[(1R,2S)-2-[[2-[[2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate

tert-butyl N-[(1R,2S)-2-[[2-[[2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate (PubChem CID 24799074) has the molecular formula C25H36F3N5O5 and a molecular weight of 543.59 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-2-[[2-[[2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-2-[[2-[[2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate
PubChem CID24799074
Molecular FormulaC25H36F3N5O5
Molecular Weight543.59 g/mol
Exact Mass543.27
IUPAC Nametert-butyl N-[(1R,2S)-2-[[2-[[2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate
SMILESCC(C)NC(=O)Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@H]1CCCC[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C25H36F3N5O5/c1-14(2)30-22(36)32-17-11-10-15(25(26,27)28)12-16(17)21(35)29-13-20(34)31-18-8-6-7-9-19(18)33-23(37)38-24(3,4)5/h10-12,14,18-19H,6-9,13H2,1-5H3,(H,29,35)(H,31,34)(H,33,37)(H2,30,32,36)/t18-,19+/m0/s1
InChIKeyQZUFALKGJKDJBR-RBUKOAKNSA-N
XLogP3.92
TPSA137.66 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.59
LogP ≤ 53.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(1R,2S)-2-[[2-[[2-(2-methylprop-2-enylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate
CID 68826537
N-[2-[[(1S,2R,4R)-4-(dimethylamino)-2-ethylcyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
CID 69285615
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate
CID 68830547
N-[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
CID 91563601
N-[2-[[2-(3-methylbutyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
CID 69284580
N-[2-[[(1S,2R,4R)-2-butyl-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
CID 69285673
tert-butyl N-[2-[[2-oxo-2-(piperidin-4-ylmethylamino)ethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
CID 18426225
N-[2-[[(2S,3S)-1-(2,2-dimethylpropylamino)-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
CID 66767933
N-[2-[[(2S,3S)-1-[bis(cyclopropylmethyl)amino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
CID 66767923
ethyl N-[2-[[2-oxo-2-[[(1R,2S)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
CID 68826619
tert-butyl N-[2-[[2-[[2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
CID 142805923
N-[2-[[2-[[(1R,2S)-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide
CID 10303954

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-2-[[2-[[2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-2-[[2-[[2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate (CID 24799074) is tert-butyl N-[(1R,2S)-2-[[2-[[2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-2-[[2-[[2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-2-[[2-[[2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate is CC(C)NC(=O)Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@H]1CCCC[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1R,2S)-2-[[2-[[2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate?
The InChIKey is QZUFALKGJKDJBR-RBUKOAKNSA-N. The full InChI is InChI=1S/C25H36F3N5O5/c1-14(2)30-22(36)32-17-11-10-15(25(26,27)28)12-16(17)21(35)29-13-20(34)31-18-8-6-7-9-19(18)33-23(37)38-24(3,4)5/h10-12,14,18-19H,6-9,13H2,1-5H3,(H,29,35)(H,31,34)(H,33,37)(H2,30,32,36)/t18-,19+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S)-2-[[2-[[2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate?
tert-butyl N-[(1R,2S)-2-[[2-[[2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate has a molecular weight of 543.59 g/mol, XLogP of 3.92, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-2-[[2-[[2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 24799074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).