[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylamino]propyl carbonate

C25H45NO5 — CID 58534203

About [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylamino]propyl carbonate

[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylamino]propyl carbonate (PubChem CID 58534203) has the molecular formula C25H45NO5 and a molecular weight of 439.64 g/mol. Its IUPAC name is [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylamino]propyl carbonate.

Molecular Properties

• Compound Name: [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylamino]propyl carbonate
• PubChem CID: 58534203
• Molecular Formula: C25H45NO5
• Molecular Weight: 439.64 g/mol
• Exact Mass: 439.33
• IUPAC Name: [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylamino]propyl carbonate
• SMILES: CC(C)[C@@H]1CC[C@@H](C)CC1OC(=O)OCCCNC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
• InChI: InChI=1S/C25H45NO5/c1-16(2)20-10-8-18(5)14-22(20)30-24(27)26-12-7-13-29-25(28)31-23-15-19(6)9-11-21(23)17(3)4/h16-23H,7-15H2,1-6H3,(H,26,27)/t18-,19-,20+,21+,22-,23?/m1/s1
• InChIKey: GEEAXQQEFFGJLR-HNCACVDVSA-N
• XLogP: 6.18
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.64
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylamino]propyl carbonate?

The IUPAC name of [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylamino]propyl carbonate (CID 58534203) is [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylamino]propyl carbonate.

What is the SMILES notation for [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylamino]propyl carbonate?

The canonical SMILES for [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylamino]propyl carbonate is CC(C)[C@@H]1CC[C@@H](C)CC1OC(=O)OCCCNC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C.

What is the InChIKey of [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylamino]propyl carbonate?

The InChIKey is GEEAXQQEFFGJLR-HNCACVDVSA-N. The full InChI is InChI=1S/C25H45NO5/c1-16(2)20-10-8-18(5)14-22(20)30-24(27)26-12-7-13-29-25(28)31-23-15-19(6)9-11-21(23)17(3)4/h16-23H,7-15H2,1-6H3,(H,26,27)/t18-,19-,20+,21+,22-,23?/m1/s1.

What are the key properties of [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylamino]propyl carbonate?

[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylamino]propyl carbonate has a molecular weight of 439.64 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylamino]propyl carbonate is sourced from PubChem (CID 58534203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).