ditert-butyl (1R,2S,4S,5R,6R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate

C23H36N4O6S — CID 86716585

About ditert-butyl (1R,2S,4S,5R,6R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate

ditert-butyl (1R,2S,4S,5R,6R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 86716585) has the molecular formula C23H36N4O6S and a molecular weight of 496.63 g/mol. Its IUPAC name is ditert-butyl (1R,2S,4S,5R,6R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate.

Molecular Properties

• Compound Name: ditert-butyl (1R,2S,4S,5R,6R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate
• PubChem CID: 86716585
• Molecular Formula: C23H36N4O6S
• Molecular Weight: 496.63 g/mol
• Exact Mass: 496.24
• IUPAC Name: ditert-butyl (1R,2S,4S,5R,6R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate
• SMILES: CC(C)(C)OC(=O)N[C@@]1(C(=O)OC(C)(C)C)C[C@H](Sc2ncn[nH]2)[C@H]2[C@H](C(=O)OC(C)(C)C)[C@H]21
• InChI: InChI=1S/C23H36N4O6S/c1-20(2,3)31-16(28)14-13-12(34-18-24-11-25-27-18)10-23(15(13)14,17(29)32-21(4,5)6)26-19(30)33-22(7,8)9/h11-15H,10H2,1-9H3,(H,26,30)(H,24,25,27)/t12-,13-,14-,15-,23-/m0/s1
• InChIKey: SPMPPHYTWYNVJE-JHFNDOPCSA-N
• XLogP: 3.48
• TPSA: 132.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.63
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (1R,2S,4S,5R,6R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate?

The IUPAC name of ditert-butyl (1R,2S,4S,5R,6R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 86716585) is ditert-butyl (1R,2S,4S,5R,6R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate.

What is the SMILES notation for ditert-butyl (1R,2S,4S,5R,6R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate?

The canonical SMILES for ditert-butyl (1R,2S,4S,5R,6R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate is CC(C)(C)OC(=O)N[C@@]1(C(=O)OC(C)(C)C)C[C@H](Sc2ncn[nH]2)[C@H]2[C@H](C(=O)OC(C)(C)C)[C@H]21.

What is the InChIKey of ditert-butyl (1R,2S,4S,5R,6R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate?

The InChIKey is SPMPPHYTWYNVJE-JHFNDOPCSA-N. The full InChI is InChI=1S/C23H36N4O6S/c1-20(2,3)31-16(28)14-13-12(34-18-24-11-25-27-18)10-23(15(13)14,17(29)32-21(4,5)6)26-19(30)33-22(7,8)9/h11-15H,10H2,1-9H3,(H,26,30)(H,24,25,27)/t12-,13-,14-,15-,23-/m0/s1.

What are the key properties of ditert-butyl (1R,2S,4S,5R,6R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate?

ditert-butyl (1R,2S,4S,5R,6R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 496.63 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (1R,2S,4S,5R,6R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 86716585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).