tert-butyl (2R,4R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-(2H-triazol-4-yl)ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate

C30H44N6O5 — CID 166040864

IUPACtert-butyl (2R,4R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-(2H-triazol-4-yl)ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)C[C@@H]1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCCCC1)c1cn[nH]n1
InChIInChI=1S/C30H44N6O5/c1-29(2,3)19-12-14-21(15-13-19)36(27(39)24-16-22(37)18-35(24)28(40)41-30(4,5)6)25(23-17-31-34-33-23)26(38)32-20-10-8-7-9-11-20/h12-15,17,20,22,24-25,37H,7-11,16,18H2,1-6H3,(H,32,38)(H,31,33,34)/t22-,24-,25?/m1/s1
InChIKeySWUAZMLCROQNPQ-FHLAJEGSSA-N
MW568.72 g/mol
LogP4.00
Rot. Bonds6

About tert-butyl (2R,4R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-(2H-triazol-4-yl)ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (2R,4R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-(2H-triazol-4-yl)ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 166040864) has the molecular formula C30H44N6O5 and a molecular weight of 568.72 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-(2H-triazol-4-yl)ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-(2H-triazol-4-yl)ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID166040864
Molecular FormulaC30H44N6O5
Molecular Weight568.72 g/mol
Exact Mass568.34
IUPAC Nametert-butyl (2R,4R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-(2H-triazol-4-yl)ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)C[C@@H]1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCCCC1)c1cn[nH]n1
InChIInChI=1S/C30H44N6O5/c1-29(2,3)19-12-14-21(15-13-19)36(27(39)24-16-22(37)18-35(24)28(40)41-30(4,5)6)25(23-17-31-34-33-23)26(38)32-20-10-8-7-9-11-20/h12-15,17,20,22,24-25,37H,7-11,16,18H2,1-6H3,(H,32,38)(H,31,33,34)/t22-,24-,25?/m1/s1
InChIKeySWUAZMLCROQNPQ-FHLAJEGSSA-N
XLogP4.00
TPSA140.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.72
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2R,4R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-(2H-triazol-4-yl)ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-(2H-triazol-4-yl)ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-(2H-triazol-4-yl)ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate (CID 166040864) is tert-butyl (2R,4R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-(2H-triazol-4-yl)ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-(2H-triazol-4-yl)ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-(2H-triazol-4-yl)ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O)C[C@@H]1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCCCC1)c1cn[nH]n1.
What is the InChIKey of tert-butyl (2R,4R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-(2H-triazol-4-yl)ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is SWUAZMLCROQNPQ-FHLAJEGSSA-N. The full InChI is InChI=1S/C30H44N6O5/c1-29(2,3)19-12-14-21(15-13-19)36(27(39)24-16-22(37)18-35(24)28(40)41-30(4,5)6)25(23-17-31-34-33-23)26(38)32-20-10-8-7-9-11-20/h12-15,17,20,22,24-25,37H,7-11,16,18H2,1-6H3,(H,32,38)(H,31,33,34)/t22-,24-,25?/m1/s1.
What are the key properties of tert-butyl (2R,4R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-(2H-triazol-4-yl)ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-(2H-triazol-4-yl)ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 568.72 g/mol, XLogP of 4.00, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-(2H-triazol-4-yl)ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 166040864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).