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

C31H38N6O4 — CID 86730259

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

benzyl 4-[[4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 86730259) has the molecular formula C31H38N6O4 and a molecular weight of 558.68 g/mol. Its IUPAC name is benzyl 4-[[4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[[4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate
• PubChem CID: 86730259
• Molecular Formula: C31H38N6O4
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.30
• IUPAC Name: benzyl 4-[[4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate
• SMILES: CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCN(C(=O)OCc4ccccc4)CC3)cc2)n1
• InChI: InChI=1S/C31H38N6O4/c1-22(2)27-21-41-31(39)37(27)28-13-14-32-29(34-28)33-23(3)26-11-9-24(10-12-26)19-35-15-17-36(18-16-35)30(38)40-20-25-7-5-4-6-8-25/h4-14,22-23,27H,15-21H2,1-3H3,(H,32,33,34)/t23-,27+/m0/s1
• InChIKey: DVDWCHHLKXYBCX-WNCULLNHSA-N
• XLogP: 5.09
• TPSA: 100.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate?

The IUPAC name of benzyl 4-[[4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate (CID 86730259) is benzyl 4-[[4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl 4-[[4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate?

The canonical SMILES for benzyl 4-[[4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate is CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCN(C(=O)OCc4ccccc4)CC3)cc2)n1.

What is the InChIKey of benzyl 4-[[4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate?

The InChIKey is DVDWCHHLKXYBCX-WNCULLNHSA-N. The full InChI is InChI=1S/C31H38N6O4/c1-22(2)27-21-41-31(39)37(27)28-13-14-32-29(34-28)33-23(3)26-11-9-24(10-12-26)19-35-15-17-36(18-16-35)30(38)40-20-25-7-5-4-6-8-25/h4-14,22-23,27H,15-21H2,1-3H3,(H,32,33,34)/t23-,27+/m0/s1.

What are the key properties of benzyl 4-[[4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate?

benzyl 4-[[4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 558.68 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[[4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 86730259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).