tert-butyl N-[(1S)-1-cyclohexyl-2-[[5-[3-methoxy-1-[(4S)-2-(oxomethylidene)-4-(trifluoromethyl)imidazolidin-1-yl]propyl]-1,3-thiazol-2-yl]amino]-3-oxoprop-2-enyl]carbamate

C26H36F3N5O5S — CID 176533554

IUPACtert-butyl N-[(1S)-1-cyclohexyl-2-[[5-[3-methoxy-1-[(4S)-2-(oxomethylidene)-4-(trifluoromethyl)imidazolidin-1-yl]propyl]-1,3-thiazol-2-yl]amino]-3-oxoprop-2-enyl]carbamate
SMILESCOCCC(c1cnc(NC(=C=O)[C@@H](NC(=O)OC(C)(C)C)C2CCCCC2)s1)N1C[C@@H](C(F)(F)F)NC1=C=O
InChIInChI=1S/C26H36F3N5O5S/c1-25(2,3)39-24(37)33-22(16-8-6-5-7-9-16)17(14-35)31-23-30-12-19(40-23)18(10-11-38-4)34-13-20(26(27,28)29)32-21(34)15-36/h12,16,18,20,22,32H,5-11,13H2,1-4H3,(H,30,31)(H,33,37)/t18?,20-,22-/m0/s1
InChIKeyOZEXWZKSHXBQNA-KAOUJKNGSA-N
MW587.67 g/mol
LogP4.33
Rot. Bonds10

About tert-butyl N-[(1S)-1-cyclohexyl-2-[[5-[3-methoxy-1-[(4S)-2-(oxomethylidene)-4-(trifluoromethyl)imidazolidin-1-yl]propyl]-1,3-thiazol-2-yl]amino]-3-oxoprop-2-enyl]carbamate

tert-butyl N-[(1S)-1-cyclohexyl-2-[[5-[3-methoxy-1-[(4S)-2-(oxomethylidene)-4-(trifluoromethyl)imidazolidin-1-yl]propyl]-1,3-thiazol-2-yl]amino]-3-oxoprop-2-enyl]carbamate (PubChem CID 176533554) has the molecular formula C26H36F3N5O5S and a molecular weight of 587.67 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-cyclohexyl-2-[[5-[3-methoxy-1-[(4S)-2-(oxomethylidene)-4-(trifluoromethyl)imidazolidin-1-yl]propyl]-1,3-thiazol-2-yl]amino]-3-oxoprop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-cyclohexyl-2-[[5-[3-methoxy-1-[(4S)-2-(oxomethylidene)-4-(trifluoromethyl)imidazolidin-1-yl]propyl]-1,3-thiazol-2-yl]amino]-3-oxoprop-2-enyl]carbamate
PubChem CID176533554
Molecular FormulaC26H36F3N5O5S
Molecular Weight587.67 g/mol
Exact Mass587.24
IUPAC Nametert-butyl N-[(1S)-1-cyclohexyl-2-[[5-[3-methoxy-1-[(4S)-2-(oxomethylidene)-4-(trifluoromethyl)imidazolidin-1-yl]propyl]-1,3-thiazol-2-yl]amino]-3-oxoprop-2-enyl]carbamate
SMILESCOCCC(c1cnc(NC(=C=O)[C@@H](NC(=O)OC(C)(C)C)C2CCCCC2)s1)N1C[C@@H](C(F)(F)F)NC1=C=O
InChIInChI=1S/C26H36F3N5O5S/c1-25(2,3)39-24(37)33-22(16-8-6-5-7-9-16)17(14-35)31-23-30-12-19(40-23)18(10-11-38-4)34-13-20(26(27,28)29)32-21(34)15-36/h12,16,18,20,22,32H,5-11,13H2,1-4H3,(H,30,31)(H,33,37)/t18?,20-,22-/m0/s1
InChIKeyOZEXWZKSHXBQNA-KAOUJKNGSA-N
XLogP4.33
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.67
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

(4S)-1-[1-(2-amino-1,3-thiazol-5-yl)-3-methoxypropyl]-4-(trifluoromethyl)imidazolidin-2-one;hydrochloride
CID 172594749
tert-butyl N-[5-[1-(5,5-difluoro-2-oxopiperidin-1-yl)-2-methoxyethyl]-1,3-thiazol-2-yl]carbamate
CID 172594760
tert-butyl N-[(1S)-1-cyclopentyl-2-fluoro-2-oxoethyl]carbamate
CID 87401436
tert-butyl N-[1-cyclopentyl-3-[5-[4-[5-[[2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-oxopropyl]carbamate
CID 158081829
tert-butyl N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)carbamate
CID 62666468
cesium;carbanide;2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 156707801
tert-butyl N-[(1S)-1-(4-fluoro-3-methylphenyl)-2-[[4-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]amino]-2-oxoethyl]carbamate
CID 178028471
tert-butyl N-(2-amino-1-cyclohexyl-2-oxoethyl)carbamate
CID 75423323
tert-butyl N-[(S)-[4-(difluoromethylidene)cyclohexyl]-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
CID 177311072
N-cyclohexylcyclohexanamine;2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 66756723
tert-butyl N-[(1S)-2-[(2S,5S)-2-cyano-5-methylpyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamate
CID 66756849
tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,4S)-3-(hydroxymethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate
CID 170010229

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-cyclohexyl-2-[[5-[3-methoxy-1-[(4S)-2-(oxomethylidene)-4-(trifluoromethyl)imidazolidin-1-yl]propyl]-1,3-thiazol-2-yl]amino]-3-oxoprop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-cyclohexyl-2-[[5-[3-methoxy-1-[(4S)-2-(oxomethylidene)-4-(trifluoromethyl)imidazolidin-1-yl]propyl]-1,3-thiazol-2-yl]amino]-3-oxoprop-2-enyl]carbamate (CID 176533554) is tert-butyl N-[(1S)-1-cyclohexyl-2-[[5-[3-methoxy-1-[(4S)-2-(oxomethylidene)-4-(trifluoromethyl)imidazolidin-1-yl]propyl]-1,3-thiazol-2-yl]amino]-3-oxoprop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-cyclohexyl-2-[[5-[3-methoxy-1-[(4S)-2-(oxomethylidene)-4-(trifluoromethyl)imidazolidin-1-yl]propyl]-1,3-thiazol-2-yl]amino]-3-oxoprop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-cyclohexyl-2-[[5-[3-methoxy-1-[(4S)-2-(oxomethylidene)-4-(trifluoromethyl)imidazolidin-1-yl]propyl]-1,3-thiazol-2-yl]amino]-3-oxoprop-2-enyl]carbamate is COCCC(c1cnc(NC(=C=O)[C@@H](NC(=O)OC(C)(C)C)C2CCCCC2)s1)N1C[C@@H](C(F)(F)F)NC1=C=O.
What is the InChIKey of tert-butyl N-[(1S)-1-cyclohexyl-2-[[5-[3-methoxy-1-[(4S)-2-(oxomethylidene)-4-(trifluoromethyl)imidazolidin-1-yl]propyl]-1,3-thiazol-2-yl]amino]-3-oxoprop-2-enyl]carbamate?
The InChIKey is OZEXWZKSHXBQNA-KAOUJKNGSA-N. The full InChI is InChI=1S/C26H36F3N5O5S/c1-25(2,3)39-24(37)33-22(16-8-6-5-7-9-16)17(14-35)31-23-30-12-19(40-23)18(10-11-38-4)34-13-20(26(27,28)29)32-21(34)15-36/h12,16,18,20,22,32H,5-11,13H2,1-4H3,(H,30,31)(H,33,37)/t18?,20-,22-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-cyclohexyl-2-[[5-[3-methoxy-1-[(4S)-2-(oxomethylidene)-4-(trifluoromethyl)imidazolidin-1-yl]propyl]-1,3-thiazol-2-yl]amino]-3-oxoprop-2-enyl]carbamate?
tert-butyl N-[(1S)-1-cyclohexyl-2-[[5-[3-methoxy-1-[(4S)-2-(oxomethylidene)-4-(trifluoromethyl)imidazolidin-1-yl]propyl]-1,3-thiazol-2-yl]amino]-3-oxoprop-2-enyl]carbamate has a molecular weight of 587.67 g/mol, XLogP of 4.33, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-cyclohexyl-2-[[5-[3-methoxy-1-[(4S)-2-(oxomethylidene)-4-(trifluoromethyl)imidazolidin-1-yl]propyl]-1,3-thiazol-2-yl]amino]-3-oxoprop-2-enyl]carbamate is sourced from PubChem (CID 176533554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).