tert-butyl 4-[[4-[(1S)-1-[[4-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate

C26H36N6O4 — CID 139526521

IUPACtert-butyl 4-[[4-[(1S)-1-[[4-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate
SMILESC[C@H](Nc1nccc(N2C(=O)OC[C@@H]2C)n1)c1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C26H36N6O4/c1-18-17-35-25(34)32(18)22-10-11-27-23(29-22)28-19(2)21-8-6-20(7-9-21)16-30-12-14-31(15-13-30)24(33)36-26(3,4)5/h6-11,18-19H,12-17H2,1-5H3,(H,27,28,29)/t18-,19-/m0/s1
InChIKeyLEHIFHSWZBXOIW-OALUTQOASA-N
MW496.61 g/mol
LogP4.05
Rot. Bonds6

About tert-butyl 4-[[4-[(1S)-1-[[4-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[(1S)-1-[[4-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 139526521) has the molecular formula C26H36N6O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is tert-butyl 4-[[4-[(1S)-1-[[4-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[(1S)-1-[[4-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate
PubChem CID139526521
Molecular FormulaC26H36N6O4
Molecular Weight496.61 g/mol
Exact Mass496.28
IUPAC Nametert-butyl 4-[[4-[(1S)-1-[[4-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate
SMILESC[C@H](Nc1nccc(N2C(=O)OC[C@@H]2C)n1)c1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C26H36N6O4/c1-18-17-35-25(34)32(18)22-10-11-27-23(29-22)28-19(2)21-8-6-20(7-9-21)16-30-12-14-31(15-13-30)24(33)36-26(3,4)5/h6-11,18-19H,12-17H2,1-5H3,(H,27,28,29)/t18-,19-/m0/s1
InChIKeyLEHIFHSWZBXOIW-OALUTQOASA-N
XLogP4.05
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[[4-[(1S)-1-[[4-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[(1S)-1-[[4-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[(1S)-1-[[4-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate (CID 139526521) is tert-butyl 4-[[4-[(1S)-1-[[4-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[(1S)-1-[[4-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[(1S)-1-[[4-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate is C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2C)n1)c1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[[4-[(1S)-1-[[4-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is LEHIFHSWZBXOIW-OALUTQOASA-N. The full InChI is InChI=1S/C26H36N6O4/c1-18-17-35-25(34)32(18)22-10-11-27-23(29-22)28-19(2)21-8-6-20(7-9-21)16-30-12-14-31(15-13-30)24(33)36-26(3,4)5/h6-11,18-19H,12-17H2,1-5H3,(H,27,28,29)/t18-,19-/m0/s1.
What are the key properties of tert-butyl 4-[[4-[(1S)-1-[[4-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-[(1S)-1-[[4-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 496.61 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[(1S)-1-[[4-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 139526521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).