benzyl (3aR,4S,5S,6aR)-5-azido-2-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylate

C32H48BN5O8 — CID 162445592

About benzyl (3aR,4S,5S,6aR)-5-azido-2-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylate

benzyl (3aR,4S,5S,6aR)-5-azido-2-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylate (PubChem CID 162445592) has the molecular formula C32H48BN5O8 and a molecular weight of 641.58 g/mol. Its IUPAC name is benzyl (3aR,4S,5S,6aR)-5-azido-2-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylate.

Molecular Properties

• Compound Name: benzyl (3aR,4S,5S,6aR)-5-azido-2-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylate
• PubChem CID: 162445592
• Molecular Formula: C32H48BN5O8
• Molecular Weight: 641.58 g/mol
• Exact Mass: 641.36
• IUPAC Name: benzyl (3aR,4S,5S,6aR)-5-azido-2-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CO)C(=O)N1C[C@@H]2C[C@@](N=[N+]=[N-])(C(=O)OCc3ccccc3)[C@@H](CCCB3OC(C)(C)C(C)(C)O3)[C@@H]2C1
• InChI: InChI=1S/C32H48BN5O8/c1-29(2,3)44-28(42)35-25(19-39)26(40)38-17-22-16-32(36-37-34,27(41)43-20-21-12-9-8-10-13-21)24(23(22)18-38)14-11-15-33-45-30(4,5)31(6,7)46-33/h8-10,12-13,22-25,39H,11,14-20H2,1-7H3,(H,35,42)/t22-,23+,24-,25-,32-/m0/s1
• InChIKey: XRZVOPRRCDENAW-ZQPQWVRXSA-N
• XLogP: 4.63
• TPSA: 172.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.58
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (3aR,4S,5S,6aR)-5-azido-2-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylate?

The IUPAC name of benzyl (3aR,4S,5S,6aR)-5-azido-2-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylate (CID 162445592) is benzyl (3aR,4S,5S,6aR)-5-azido-2-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylate.

What is the SMILES notation for benzyl (3aR,4S,5S,6aR)-5-azido-2-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylate?

The canonical SMILES for benzyl (3aR,4S,5S,6aR)-5-azido-2-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N[C@@H](CO)C(=O)N1C[C@@H]2C[C@@](N=[N+]=[N-])(C(=O)OCc3ccccc3)[C@@H](CCCB3OC(C)(C)C(C)(C)O3)[C@@H]2C1.

What is the InChIKey of benzyl (3aR,4S,5S,6aR)-5-azido-2-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylate?

The InChIKey is XRZVOPRRCDENAW-ZQPQWVRXSA-N. The full InChI is InChI=1S/C32H48BN5O8/c1-29(2,3)44-28(42)35-25(19-39)26(40)38-17-22-16-32(36-37-34,27(41)43-20-21-12-9-8-10-13-21)24(23(22)18-38)14-11-15-33-45-30(4,5)31(6,7)46-33/h8-10,12-13,22-25,39H,11,14-20H2,1-7H3,(H,35,42)/t22-,23+,24-,25-,32-/m0/s1.

What are the key properties of benzyl (3aR,4S,5S,6aR)-5-azido-2-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylate?

benzyl (3aR,4S,5S,6aR)-5-azido-2-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylate has a molecular weight of 641.58 g/mol, XLogP of 4.63, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3aR,4S,5S,6aR)-5-azido-2-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylate is sourced from PubChem (CID 162445592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).