[1-ethylsulfanylcarbonyloxy-3-[hydroxy-[2-[[2-methyl-4-[2-methyl-4-[[2-[2-(methylamino)-2-oxoethoxy]acetyl]amino]butan-2-yl]oxybutan-2-yl]oxycarbonylamino]ethoxy]phosphoryl]oxypropan-2-yl] 2,2,4,4-tetramethylpentanoate

C33H62N3O14PS — CID 166696784

About [1-ethylsulfanylcarbonyloxy-3-[hydroxy-[2-[[2-methyl-4-[2-methyl-4-[[2-[2-(methylamino)-2-oxoethoxy]acetyl]amino]butan-2-yl]oxybutan-2-yl]oxycarbonylamino]ethoxy]phosphoryl]oxypropan-2-yl] 2,2,4,4-tetramethylpentanoate

[1-ethylsulfanylcarbonyloxy-3-[hydroxy-[2-[[2-methyl-4-[2-methyl-4-[[2-[2-(methylamino)-2-oxoethoxy]acetyl]amino]butan-2-yl]oxybutan-2-yl]oxycarbonylamino]ethoxy]phosphoryl]oxypropan-2-yl] 2,2,4,4-tetramethylpentanoate (PubChem CID 166696784) has the molecular formula C33H62N3O14PS and a molecular weight of 787.91 g/mol. Its IUPAC name is [1-ethylsulfanylcarbonyloxy-3-[hydroxy-[2-[[2-methyl-4-[2-methyl-4-[[2-[2-(methylamino)-2-oxoethoxy]acetyl]amino]butan-2-yl]oxybutan-2-yl]oxycarbonylamino]ethoxy]phosphoryl]oxypropan-2-yl] 2,2,4,4-tetramethylpentanoate.

Molecular Properties

• Compound Name: [1-ethylsulfanylcarbonyloxy-3-[hydroxy-[2-[[2-methyl-4-[2-methyl-4-[[2-[2-(methylamino)-2-oxoethoxy]acetyl]amino]butan-2-yl]oxybutan-2-yl]oxycarbonylamino]ethoxy]phosphoryl]oxypropan-2-yl] 2,2,4,4-tetramethylpentanoate
• PubChem CID: 166696784
• Molecular Formula: C33H62N3O14PS
• Molecular Weight: 787.91 g/mol
• Exact Mass: 787.37
• IUPAC Name: [1-ethylsulfanylcarbonyloxy-3-[hydroxy-[2-[[2-methyl-4-[2-methyl-4-[[2-[2-(methylamino)-2-oxoethoxy]acetyl]amino]butan-2-yl]oxybutan-2-yl]oxycarbonylamino]ethoxy]phosphoryl]oxypropan-2-yl] 2,2,4,4-tetramethylpentanoate
• SMILES: CCSC(=O)OCC(COP(=O)(O)OCCNC(=O)OC(C)(C)CCOC(C)(C)CCNC(=O)COCC(=O)NC)OC(=O)C(C)(C)CC(C)(C)C
• InChI: InChI=1S/C33H62N3O14PS/c1-12-52-29(41)45-19-24(49-27(39)31(5,6)23-30(2,3)4)20-48-51(42,43)47-18-16-36-28(40)50-33(9,10)14-17-46-32(7,8)13-15-35-26(38)22-44-21-25(37)34-11/h24H,12-23H2,1-11H3,(H,34,37)(H,35,38)(H,36,40)(H,42,43)
• InChIKey: IERZAIZCFJZHCF-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 223.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.91
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-ethylsulfanylcarbonyloxy-3-[hydroxy-[2-[[2-methyl-4-[2-methyl-4-[[2-[2-(methylamino)-2-oxoethoxy]acetyl]amino]butan-2-yl]oxybutan-2-yl]oxycarbonylamino]ethoxy]phosphoryl]oxypropan-2-yl] 2,2,4,4-tetramethylpentanoate?

The IUPAC name of [1-ethylsulfanylcarbonyloxy-3-[hydroxy-[2-[[2-methyl-4-[2-methyl-4-[[2-[2-(methylamino)-2-oxoethoxy]acetyl]amino]butan-2-yl]oxybutan-2-yl]oxycarbonylamino]ethoxy]phosphoryl]oxypropan-2-yl] 2,2,4,4-tetramethylpentanoate (CID 166696784) is [1-ethylsulfanylcarbonyloxy-3-[hydroxy-[2-[[2-methyl-4-[2-methyl-4-[[2-[2-(methylamino)-2-oxoethoxy]acetyl]amino]butan-2-yl]oxybutan-2-yl]oxycarbonylamino]ethoxy]phosphoryl]oxypropan-2-yl] 2,2,4,4-tetramethylpentanoate.

What is the SMILES notation for [1-ethylsulfanylcarbonyloxy-3-[hydroxy-[2-[[2-methyl-4-[2-methyl-4-[[2-[2-(methylamino)-2-oxoethoxy]acetyl]amino]butan-2-yl]oxybutan-2-yl]oxycarbonylamino]ethoxy]phosphoryl]oxypropan-2-yl] 2,2,4,4-tetramethylpentanoate?

The canonical SMILES for [1-ethylsulfanylcarbonyloxy-3-[hydroxy-[2-[[2-methyl-4-[2-methyl-4-[[2-[2-(methylamino)-2-oxoethoxy]acetyl]amino]butan-2-yl]oxybutan-2-yl]oxycarbonylamino]ethoxy]phosphoryl]oxypropan-2-yl] 2,2,4,4-tetramethylpentanoate is CCSC(=O)OCC(COP(=O)(O)OCCNC(=O)OC(C)(C)CCOC(C)(C)CCNC(=O)COCC(=O)NC)OC(=O)C(C)(C)CC(C)(C)C.

What is the InChIKey of [1-ethylsulfanylcarbonyloxy-3-[hydroxy-[2-[[2-methyl-4-[2-methyl-4-[[2-[2-(methylamino)-2-oxoethoxy]acetyl]amino]butan-2-yl]oxybutan-2-yl]oxycarbonylamino]ethoxy]phosphoryl]oxypropan-2-yl] 2,2,4,4-tetramethylpentanoate?

The InChIKey is IERZAIZCFJZHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H62N3O14PS/c1-12-52-29(41)45-19-24(49-27(39)31(5,6)23-30(2,3)4)20-48-51(42,43)47-18-16-36-28(40)50-33(9,10)14-17-46-32(7,8)13-15-35-26(38)22-44-21-25(37)34-11/h24H,12-23H2,1-11H3,(H,34,37)(H,35,38)(H,36,40)(H,42,43).

What are the key properties of [1-ethylsulfanylcarbonyloxy-3-[hydroxy-[2-[[2-methyl-4-[2-methyl-4-[[2-[2-(methylamino)-2-oxoethoxy]acetyl]amino]butan-2-yl]oxybutan-2-yl]oxycarbonylamino]ethoxy]phosphoryl]oxypropan-2-yl] 2,2,4,4-tetramethylpentanoate?

[1-ethylsulfanylcarbonyloxy-3-[hydroxy-[2-[[2-methyl-4-[2-methyl-4-[[2-[2-(methylamino)-2-oxoethoxy]acetyl]amino]butan-2-yl]oxybutan-2-yl]oxycarbonylamino]ethoxy]phosphoryl]oxypropan-2-yl] 2,2,4,4-tetramethylpentanoate has a molecular weight of 787.91 g/mol, XLogP of 4.34, 25 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [1-ethylsulfanylcarbonyloxy-3-[hydroxy-[2-[[2-methyl-4-[2-methyl-4-[[2-[2-(methylamino)-2-oxoethoxy]acetyl]amino]butan-2-yl]oxybutan-2-yl]oxycarbonylamino]ethoxy]phosphoryl]oxypropan-2-yl] 2,2,4,4-tetramethylpentanoate is sourced from PubChem (CID 166696784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).