[(2R)-2-hexanoyloxy-3-[hydroxy-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]phosphoryl]oxypropyl] 6-aminohexanoate

C27H51N2O12P — CID 53341690

About [(2R)-2-hexanoyloxy-3-[hydroxy-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]phosphoryl]oxypropyl] 6-aminohexanoate

[(2R)-2-hexanoyloxy-3-[hydroxy-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]phosphoryl]oxypropyl] 6-aminohexanoate (PubChem CID 53341690) has the molecular formula C27H51N2O12P and a molecular weight of 626.68 g/mol. Its IUPAC name is [(2R)-2-hexanoyloxy-3-[hydroxy-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]phosphoryl]oxypropyl] 6-aminohexanoate.

Molecular Properties

• Compound Name: [(2R)-2-hexanoyloxy-3-[hydroxy-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]phosphoryl]oxypropyl] 6-aminohexanoate
• PubChem CID: 53341690
• Molecular Formula: C27H51N2O12P
• Molecular Weight: 626.68 g/mol
• Exact Mass: 626.32
• IUPAC Name: [(2R)-2-hexanoyloxy-3-[hydroxy-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]phosphoryl]oxypropyl] 6-aminohexanoate
• SMILES: CCCCCC(=O)O[C@H](COC(=O)CCCCCN)COP(=O)(O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H51N2O12P/c1-8-9-11-15-23(31)39-20(17-36-22(30)14-12-10-13-16-28)18-37-42(34,35)38-19-21(24(32)40-26(2,3)4)29-25(33)41-27(5,6)7/h20-21H,8-19,28H2,1-7H3,(H,29,33)(H,34,35)/t20-,21+/m1/s1
• InChIKey: UPENUWYUIMRUDB-RTWAWAEBSA-N
• XLogP: 3.91
• TPSA: 199.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.68
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hexanoyloxy-3-[hydroxy-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]phosphoryl]oxypropyl] 6-aminohexanoate?

The IUPAC name of [(2R)-2-hexanoyloxy-3-[hydroxy-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]phosphoryl]oxypropyl] 6-aminohexanoate (CID 53341690) is [(2R)-2-hexanoyloxy-3-[hydroxy-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]phosphoryl]oxypropyl] 6-aminohexanoate.

What is the SMILES notation for [(2R)-2-hexanoyloxy-3-[hydroxy-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]phosphoryl]oxypropyl] 6-aminohexanoate?

The canonical SMILES for [(2R)-2-hexanoyloxy-3-[hydroxy-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]phosphoryl]oxypropyl] 6-aminohexanoate is CCCCCC(=O)O[C@H](COC(=O)CCCCCN)COP(=O)(O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of [(2R)-2-hexanoyloxy-3-[hydroxy-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]phosphoryl]oxypropyl] 6-aminohexanoate?

The InChIKey is UPENUWYUIMRUDB-RTWAWAEBSA-N. The full InChI is InChI=1S/C27H51N2O12P/c1-8-9-11-15-23(31)39-20(17-36-22(30)14-12-10-13-16-28)18-37-42(34,35)38-19-21(24(32)40-26(2,3)4)29-25(33)41-27(5,6)7/h20-21H,8-19,28H2,1-7H3,(H,29,33)(H,34,35)/t20-,21+/m1/s1.

What are the key properties of [(2R)-2-hexanoyloxy-3-[hydroxy-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]phosphoryl]oxypropyl] 6-aminohexanoate?

[(2R)-2-hexanoyloxy-3-[hydroxy-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]phosphoryl]oxypropyl] 6-aminohexanoate has a molecular weight of 626.68 g/mol, XLogP of 3.91, 20 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hexanoyloxy-3-[hydroxy-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]phosphoryl]oxypropyl] 6-aminohexanoate is sourced from PubChem (CID 53341690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).