tert-butyl N-[(1S)-2-[(4S)-4-carbamoyl-1,3-thiazolidin-3-yl]-2-oxo-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate

C26H33F3N4O5S — CID 59575603

IUPACtert-butyl N-[(1S)-2-[(4S)-4-carbamoyl-1,3-thiazolidin-3-yl]-2-oxo-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1CSC[C@@H]1C(N)=O)C1CC2CCC(C1)N2C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H33F3N4O5S/c1-25(2,3)38-24(37)31-20(23(36)32-13-39-12-19(32)21(30)34)15-10-17-8-9-18(11-15)33(17)22(35)14-4-6-16(7-5-14)26(27,28)29/h4-7,15,17-20H,8-13H2,1-3H3,(H2,30,34)(H,31,37)/t15?,17?,18?,19-,20+/m1/s1
InChIKeyRZKLHTRJOHBSIN-ISBJWQFGSA-N
MW570.63 g/mol
LogP3.37
Rot. Bonds5

About tert-butyl N-[(1S)-2-[(4S)-4-carbamoyl-1,3-thiazolidin-3-yl]-2-oxo-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate

tert-butyl N-[(1S)-2-[(4S)-4-carbamoyl-1,3-thiazolidin-3-yl]-2-oxo-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate (PubChem CID 59575603) has the molecular formula C26H33F3N4O5S and a molecular weight of 570.63 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(4S)-4-carbamoyl-1,3-thiazolidin-3-yl]-2-oxo-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[(4S)-4-carbamoyl-1,3-thiazolidin-3-yl]-2-oxo-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate
PubChem CID59575603
Molecular FormulaC26H33F3N4O5S
Molecular Weight570.63 g/mol
Exact Mass570.21
IUPAC Nametert-butyl N-[(1S)-2-[(4S)-4-carbamoyl-1,3-thiazolidin-3-yl]-2-oxo-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1CSC[C@@H]1C(N)=O)C1CC2CCC(C1)N2C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H33F3N4O5S/c1-25(2,3)38-24(37)31-20(23(36)32-13-39-12-19(32)21(30)34)15-10-17-8-9-18(11-15)33(17)22(35)14-4-6-16(7-5-14)26(27,28)29/h4-7,15,17-20H,8-13H2,1-3H3,(H2,30,34)(H,31,37)/t15?,17?,18?,19-,20+/m1/s1
InChIKeyRZKLHTRJOHBSIN-ISBJWQFGSA-N
XLogP3.37
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.63
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(4S)-4-carbamoyl-1,3-thiazolidin-3-yl]-2-oxo-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[(4S)-4-carbamoyl-1,3-thiazolidin-3-yl]-2-oxo-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate (CID 59575603) is tert-butyl N-[(1S)-2-[(4S)-4-carbamoyl-1,3-thiazolidin-3-yl]-2-oxo-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[(4S)-4-carbamoyl-1,3-thiazolidin-3-yl]-2-oxo-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[(4S)-4-carbamoyl-1,3-thiazolidin-3-yl]-2-oxo-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)N1CSC[C@@H]1C(N)=O)C1CC2CCC(C1)N2C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[(1S)-2-[(4S)-4-carbamoyl-1,3-thiazolidin-3-yl]-2-oxo-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate?
The InChIKey is RZKLHTRJOHBSIN-ISBJWQFGSA-N. The full InChI is InChI=1S/C26H33F3N4O5S/c1-25(2,3)38-24(37)31-20(23(36)32-13-39-12-19(32)21(30)34)15-10-17-8-9-18(11-15)33(17)22(35)14-4-6-16(7-5-14)26(27,28)29/h4-7,15,17-20H,8-13H2,1-3H3,(H2,30,34)(H,31,37)/t15?,17?,18?,19-,20+/m1/s1.
What are the key properties of tert-butyl N-[(1S)-2-[(4S)-4-carbamoyl-1,3-thiazolidin-3-yl]-2-oxo-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate?
tert-butyl N-[(1S)-2-[(4S)-4-carbamoyl-1,3-thiazolidin-3-yl]-2-oxo-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate has a molecular weight of 570.63 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[(4S)-4-carbamoyl-1,3-thiazolidin-3-yl]-2-oxo-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate is sourced from PubChem (CID 59575603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).