benzyl 4-[(1S)-1-[[4-[(4R)-4-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate

C28H39N5O5 — CID 90413673

IUPACbenzyl 4-[(1S)-1-[[4-[(4R)-4-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
SMILESC[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)OC(C)(C)C)n1)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C28H39N5O5/c1-19(22-12-15-32(16-13-22)26(34)36-17-21-9-7-6-8-10-21)30-25-29-14-11-24(31-25)33-23(18-37-27(33)35)20(2)38-28(3,4)5/h6-11,14,19-20,22-23H,12-13,15-18H2,1-5H3,(H,29,30,31)/t19-,20-,23+/m0/s1
InChIKeyNGHNRJRKFMLWAP-SXWKCWPCSA-N
MW525.65 g/mol
LogP4.85
Rot. Bonds8

About benzyl 4-[(1S)-1-[[4-[(4R)-4-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate

benzyl 4-[(1S)-1-[[4-[(4R)-4-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate (PubChem CID 90413673) has the molecular formula C28H39N5O5 and a molecular weight of 525.65 g/mol. Its IUPAC name is benzyl 4-[(1S)-1-[[4-[(4R)-4-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(1S)-1-[[4-[(4R)-4-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
PubChem CID90413673
Molecular FormulaC28H39N5O5
Molecular Weight525.65 g/mol
Exact Mass525.30
IUPAC Namebenzyl 4-[(1S)-1-[[4-[(4R)-4-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
SMILESC[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)OC(C)(C)C)n1)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C28H39N5O5/c1-19(22-12-15-32(16-13-22)26(34)36-17-21-9-7-6-8-10-21)30-25-29-14-11-24(31-25)33-23(18-37-27(33)35)20(2)38-28(3,4)5/h6-11,14,19-20,22-23H,12-13,15-18H2,1-5H3,(H,29,30,31)/t19-,20-,23+/m0/s1
InChIKeyNGHNRJRKFMLWAP-SXWKCWPCSA-N
XLogP4.85
TPSA106.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze benzyl 4-[(1S)-1-[[4-[(4R)-4-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(1S)-1-[[4-[(4R)-4-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[(1S)-1-[[4-[(4R)-4-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate (CID 90413673) is benzyl 4-[(1S)-1-[[4-[(4R)-4-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(1S)-1-[[4-[(4R)-4-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[(1S)-1-[[4-[(4R)-4-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate is C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)OC(C)(C)C)n1)C1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[(1S)-1-[[4-[(4R)-4-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate?
The InChIKey is NGHNRJRKFMLWAP-SXWKCWPCSA-N. The full InChI is InChI=1S/C28H39N5O5/c1-19(22-12-15-32(16-13-22)26(34)36-17-21-9-7-6-8-10-21)30-25-29-14-11-24(31-25)33-23(18-37-27(33)35)20(2)38-28(3,4)5/h6-11,14,19-20,22-23H,12-13,15-18H2,1-5H3,(H,29,30,31)/t19-,20-,23+/m0/s1.
What are the key properties of benzyl 4-[(1S)-1-[[4-[(4R)-4-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate?
benzyl 4-[(1S)-1-[[4-[(4R)-4-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate has a molecular weight of 525.65 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(1S)-1-[[4-[(4R)-4-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 90413673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).