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

C42H66N8O8Si — CID 162516520

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

tert-butyl N-[(1R,2S,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate (PubChem CID 162516520) has the molecular formula C42H66N8O8Si and a molecular weight of 839.12 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R,2S,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
• PubChem CID: 162516520
• Molecular Formula: C42H66N8O8Si
• Molecular Weight: 839.12 g/mol
• Exact Mass: 838.48
• IUPAC Name: tert-butyl N-[(1R,2S,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H]1[C@H]2CN(Cc3ccc(-n4ccc(NC(=O)N5CCN(C(=O)C(C)(C)NC(=O)OC(C)(C)C)CC5)nc4=O)cc3)[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]21
• InChI: InChI=1S/C42H66N8O8Si/c1-39(2,3)57-37(54)45-33-29-25-49(30(32(29)33)26-56-59(12,13)41(7,8)9)24-27-14-16-28(17-15-27)50-19-18-31(44-36(50)53)43-35(52)48-22-20-47(21-23-48)34(51)42(10,11)46-38(55)58-40(4,5)6/h14-19,29-30,32-33H,20-26H2,1-13H3,(H,45,54)(H,46,55)(H,43,44,52,53)/t29-,30+,32-,33+/m0/s1
• InChIKey: UPAZUBDOLRHHQA-NTQAFHMMSA-N
• XLogP: 5.56
• TPSA: 176.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.12
LogP ≤ 5	5.56
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-[(1R,2S,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate?

The IUPAC name of tert-butyl N-[(1R,2S,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate (CID 162516520) is tert-butyl N-[(1R,2S,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(1R,2S,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1[C@H]2CN(Cc3ccc(-n4ccc(NC(=O)N5CCN(C(=O)C(C)(C)NC(=O)OC(C)(C)C)CC5)nc4=O)cc3)[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]21.

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

The InChIKey is UPAZUBDOLRHHQA-NTQAFHMMSA-N. The full InChI is InChI=1S/C42H66N8O8Si/c1-39(2,3)57-37(54)45-33-29-25-49(30(32(29)33)26-56-59(12,13)41(7,8)9)24-27-14-16-28(17-15-27)50-19-18-31(44-36(50)53)43-35(52)48-22-20-47(21-23-48)34(51)42(10,11)46-38(55)58-40(4,5)6/h14-19,29-30,32-33H,20-26H2,1-13H3,(H,45,54)(H,46,55)(H,43,44,52,53)/t29-,30+,32-,33+/m0/s1.

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

tert-butyl N-[(1R,2S,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate has a molecular weight of 839.12 g/mol, XLogP of 5.56, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R,2S,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate is sourced from PubChem (CID 162516520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).