1-[4-[(2S)-3-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2-hydroxypropyl]piperazin-1-yl]ethanone

C29H55N2O5P — CID 43810860

About 1-[4-[(2S)-3-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2-hydroxypropyl]piperazin-1-yl]ethanone

1-[4-[(2S)-3-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2-hydroxypropyl]piperazin-1-yl]ethanone (PubChem CID 43810860) has the molecular formula C29H55N2O5P and a molecular weight of 542.74 g/mol. Its IUPAC name is 1-[4-[(2S)-3-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2-hydroxypropyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(2S)-3-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2-hydroxypropyl]piperazin-1-yl]ethanone
• PubChem CID: 43810860
• Molecular Formula: C29H55N2O5P
• Molecular Weight: 542.74 g/mol
• Exact Mass: 542.38
• IUPAC Name: 1-[4-[(2S)-3-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2-hydroxypropyl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(C[C@H](O)CP(=O)(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)CC1
• InChI: InChI=1S/C29H55N2O5P/c1-20(2)26-10-8-22(5)16-28(26)35-37(34,36-29-17-23(6)9-11-27(29)21(3)4)19-25(33)18-30-12-14-31(15-13-30)24(7)32/h20-23,25-29,33H,8-19H2,1-7H3/t22-,23-,25+,26+,27+,28-,29-/m1/s1
• InChIKey: WOJXCOPRZJDAKW-MHFHECCJSA-N
• XLogP: 5.66
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.74
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-3-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2-hydroxypropyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[(2S)-3-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2-hydroxypropyl]piperazin-1-yl]ethanone (CID 43810860) is 1-[4-[(2S)-3-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2-hydroxypropyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[(2S)-3-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2-hydroxypropyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[(2S)-3-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2-hydroxypropyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C[C@H](O)CP(=O)(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)CC1.

What is the InChIKey of 1-[4-[(2S)-3-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2-hydroxypropyl]piperazin-1-yl]ethanone?

The InChIKey is WOJXCOPRZJDAKW-MHFHECCJSA-N. The full InChI is InChI=1S/C29H55N2O5P/c1-20(2)26-10-8-22(5)16-28(26)35-37(34,36-29-17-23(6)9-11-27(29)21(3)4)19-25(33)18-30-12-14-31(15-13-30)24(7)32/h20-23,25-29,33H,8-19H2,1-7H3/t22-,23-,25+,26+,27+,28-,29-/m1/s1.

What are the key properties of 1-[4-[(2S)-3-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2-hydroxypropyl]piperazin-1-yl]ethanone?

1-[4-[(2S)-3-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2-hydroxypropyl]piperazin-1-yl]ethanone has a molecular weight of 542.74 g/mol, XLogP of 5.66, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2S)-3-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2-hydroxypropyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 43810860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).