tert-butyl (2R,4S)-2-tert-butyl-4-methyl-4-[4-[[1-[4-[[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazine-1-carbonyl]-1,3-oxazolidine-3-carboxylate

C41H62N8O8 — CID 154651250

About tert-butyl (2R,4S)-2-tert-butyl-4-methyl-4-[4-[[1-[4-[[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazine-1-carbonyl]-1,3-oxazolidine-3-carboxylate

tert-butyl (2R,4S)-2-tert-butyl-4-methyl-4-[4-[[1-[4-[[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazine-1-carbonyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 154651250) has the molecular formula C41H62N8O8 and a molecular weight of 795.00 g/mol. Its IUPAC name is tert-butyl (2R,4S)-2-tert-butyl-4-methyl-4-[4-[[1-[4-[[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazine-1-carbonyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,4S)-2-tert-butyl-4-methyl-4-[4-[[1-[4-[[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazine-1-carbonyl]-1,3-oxazolidine-3-carboxylate
• PubChem CID: 154651250
• Molecular Formula: C41H62N8O8
• Molecular Weight: 795.00 g/mol
• Exact Mass: 794.47
• IUPAC Name: tert-butyl (2R,4S)-2-tert-butyl-4-methyl-4-[4-[[1-[4-[[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazine-1-carbonyl]-1,3-oxazolidine-3-carboxylate
• SMILES: CC(C)(C)OC(=O)NC1CCC(NCc2ccc(-n3ccc(NC(=O)N4CCN(C(=O)[C@]5(C)CO[C@H](C(C)(C)C)N5C(=O)OC(C)(C)C)CC4)nc3=O)cc2)CC1
• InChI: InChI=1S/C41H62N8O8/c1-38(2,3)33-49(37(54)57-40(7,8)9)41(10,26-55-33)32(50)46-21-23-47(24-22-46)34(51)44-31-19-20-48(35(52)45-31)30-17-11-27(12-18-30)25-42-28-13-15-29(16-14-28)43-36(53)56-39(4,5)6/h11-12,17-20,28-29,33,42H,13-16,21-26H2,1-10H3,(H,43,53)(H,44,45,51,52)/t28?,29?,33-,41+/m1/s1
• InChIKey: UXIUGJKILMGEHI-LUGWENQGSA-N
• XLogP: 5.23
• TPSA: 176.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.00
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-2-tert-butyl-4-methyl-4-[4-[[1-[4-[[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazine-1-carbonyl]-1,3-oxazolidine-3-carboxylate?

The IUPAC name of tert-butyl (2R,4S)-2-tert-butyl-4-methyl-4-[4-[[1-[4-[[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazine-1-carbonyl]-1,3-oxazolidine-3-carboxylate (CID 154651250) is tert-butyl (2R,4S)-2-tert-butyl-4-methyl-4-[4-[[1-[4-[[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazine-1-carbonyl]-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for tert-butyl (2R,4S)-2-tert-butyl-4-methyl-4-[4-[[1-[4-[[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazine-1-carbonyl]-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for tert-butyl (2R,4S)-2-tert-butyl-4-methyl-4-[4-[[1-[4-[[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazine-1-carbonyl]-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)NC1CCC(NCc2ccc(-n3ccc(NC(=O)N4CCN(C(=O)[C@]5(C)CO[C@H](C(C)(C)C)N5C(=O)OC(C)(C)C)CC4)nc3=O)cc2)CC1.

What is the InChIKey of tert-butyl (2R,4S)-2-tert-butyl-4-methyl-4-[4-[[1-[4-[[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazine-1-carbonyl]-1,3-oxazolidine-3-carboxylate?

The InChIKey is UXIUGJKILMGEHI-LUGWENQGSA-N. The full InChI is InChI=1S/C41H62N8O8/c1-38(2,3)33-49(37(54)57-40(7,8)9)41(10,26-55-33)32(50)46-21-23-47(24-22-46)34(51)44-31-19-20-48(35(52)45-31)30-17-11-27(12-18-30)25-42-28-13-15-29(16-14-28)43-36(53)56-39(4,5)6/h11-12,17-20,28-29,33,42H,13-16,21-26H2,1-10H3,(H,43,53)(H,44,45,51,52)/t28?,29?,33-,41+/m1/s1.

What are the key properties of tert-butyl (2R,4S)-2-tert-butyl-4-methyl-4-[4-[[1-[4-[[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazine-1-carbonyl]-1,3-oxazolidine-3-carboxylate?

tert-butyl (2R,4S)-2-tert-butyl-4-methyl-4-[4-[[1-[4-[[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazine-1-carbonyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 795.00 g/mol, XLogP of 5.23, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,4S)-2-tert-butyl-4-methyl-4-[4-[[1-[4-[[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazine-1-carbonyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 154651250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).