tert-butyl N-[[(1S,2S,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[1-[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate

C45H72N8O8Si — CID 162516482

About tert-butyl N-[[(1S,2S,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[1-[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate

tert-butyl N-[[(1S,2S,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[1-[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate (PubChem CID 162516482) has the molecular formula C45H72N8O8Si and a molecular weight of 881.20 g/mol. Its IUPAC name is tert-butyl N-[[(1S,2S,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[1-[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(1S,2S,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[1-[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate
• PubChem CID: 162516482
• Molecular Formula: C45H72N8O8Si
• Molecular Weight: 881.20 g/mol
• Exact Mass: 880.52
• IUPAC Name: tert-butyl N-[[(1S,2S,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[1-[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate
• SMILES: CC(Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)NC(=O)OC(C)(C)C)CC3)nc2=O)cc1)N1C[C@@H]2[C@@H](CNC(=O)OC(C)(C)C)[C@@H]2[C@H]1CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C45H72N8O8Si/c1-29(53-27-33-32(26-46-40(57)60-42(2,3)4)36(33)34(53)28-59-62(13,14)44(8,9)10)25-30-15-17-31(18-16-30)52-20-19-35(48-39(52)56)47-38(55)51-23-21-50(22-24-51)37(54)45(11,12)49-41(58)61-43(5,6)7/h15-20,29,32-34,36H,21-28H2,1-14H3,(H,46,57)(H,49,58)(H,47,48,55,56)/t29?,32-,33-,34-,36+/m1/s1
• InChIKey: QYGGWLXNNIWKKX-QWRSBZPHSA-N
• XLogP: 6.24
• TPSA: 176.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.20
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(1S,2S,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[1-[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[(1S,2S,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[1-[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate (CID 162516482) is tert-butyl N-[[(1S,2S,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[1-[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[(1S,2S,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[1-[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[(1S,2S,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[1-[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate is CC(Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)NC(=O)OC(C)(C)C)CC3)nc2=O)cc1)N1C[C@@H]2[C@@H](CNC(=O)OC(C)(C)C)[C@@H]2[C@H]1CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of tert-butyl N-[[(1S,2S,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[1-[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate?

The InChIKey is QYGGWLXNNIWKKX-QWRSBZPHSA-N. The full InChI is InChI=1S/C45H72N8O8Si/c1-29(53-27-33-32(26-46-40(57)60-42(2,3)4)36(33)34(53)28-59-62(13,14)44(8,9)10)25-30-15-17-31(18-16-30)52-20-19-35(48-39(52)56)47-38(55)51-23-21-50(22-24-51)37(54)45(11,12)49-41(58)61-43(5,6)7/h15-20,29,32-34,36H,21-28H2,1-14H3,(H,46,57)(H,49,58)(H,47,48,55,56)/t29?,32-,33-,34-,36+/m1/s1.

What are the key properties of tert-butyl N-[[(1S,2S,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[1-[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate?

tert-butyl N-[[(1S,2S,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[1-[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate has a molecular weight of 881.20 g/mol, XLogP of 6.24, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(1S,2S,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[1-[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate is sourced from PubChem (CID 162516482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).