[(4R,5S,6R)-6-[6-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropylamino]-6-oxohexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate

C29H54N3O7P — CID 159258042

About [(4R,5S,6R)-6-[6-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropylamino]-6-oxohexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate

[(4R,5S,6R)-6-[6-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropylamino]-6-oxohexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate (PubChem CID 159258042) has the molecular formula C29H54N3O7P and a molecular weight of 587.74 g/mol. Its IUPAC name is [(4R,5S,6R)-6-[6-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropylamino]-6-oxohexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(4R,5S,6R)-6-[6-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropylamino]-6-oxohexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate
• PubChem CID: 159258042
• Molecular Formula: C29H54N3O7P
• Molecular Weight: 587.74 g/mol
• Exact Mass: 587.37
• IUPAC Name: [(4R,5S,6R)-6-[6-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropylamino]-6-oxohexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1O[C@@H](OCCCCCC(=O)NCC(C)OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](C)[C@H](C)C1C
• InChI: InChI=1S/C29H54N3O7P/c1-20(2)32(21(3)4)40(37-17-13-15-30)39-22(5)18-31-28(34)14-11-10-12-16-35-29-25(8)23(6)24(7)27(38-29)19-36-26(9)33/h20-25,27,29H,10-14,16-19H2,1-9H3,(H,31,34)/t22?,23-,24?,25+,27?,29-,40?/m1/s1
• InChIKey: KNMZSLAPHGCISR-HFNJLUHXSA-N
• XLogP: 5.56
• TPSA: 119.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.74
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,5S,6R)-6-[6-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropylamino]-6-oxohexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate?

The IUPAC name of [(4R,5S,6R)-6-[6-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropylamino]-6-oxohexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate (CID 159258042) is [(4R,5S,6R)-6-[6-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropylamino]-6-oxohexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate.

What is the SMILES notation for [(4R,5S,6R)-6-[6-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropylamino]-6-oxohexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate?

The canonical SMILES for [(4R,5S,6R)-6-[6-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropylamino]-6-oxohexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](OCCCCCC(=O)NCC(C)OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](C)[C@H](C)C1C.

What is the InChIKey of [(4R,5S,6R)-6-[6-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropylamino]-6-oxohexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate?

The InChIKey is KNMZSLAPHGCISR-HFNJLUHXSA-N. The full InChI is InChI=1S/C29H54N3O7P/c1-20(2)32(21(3)4)40(37-17-13-15-30)39-22(5)18-31-28(34)14-11-10-12-16-35-29-25(8)23(6)24(7)27(38-29)19-36-26(9)33/h20-25,27,29H,10-14,16-19H2,1-9H3,(H,31,34)/t22?,23-,24?,25+,27?,29-,40?/m1/s1.

What are the key properties of [(4R,5S,6R)-6-[6-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropylamino]-6-oxohexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate?

[(4R,5S,6R)-6-[6-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropylamino]-6-oxohexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate has a molecular weight of 587.74 g/mol, XLogP of 5.56, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5S,6R)-6-[6-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropylamino]-6-oxohexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate is sourced from PubChem (CID 159258042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).