[(2S)-1-[[2-(3-hydroperoxypropylamino)-2-oxoethyl]carbamoyloxy]-3-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxypropan-2-yl] N-[2-[3-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethyl]carbamate

C27H50N5O18P — CID 167207777

About [(2S)-1-[[2-(3-hydroperoxypropylamino)-2-oxoethyl]carbamoyloxy]-3-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxypropan-2-yl] N-[2-[3-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethyl]carbamate

[(2S)-1-[[2-(3-hydroperoxypropylamino)-2-oxoethyl]carbamoyloxy]-3-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxypropan-2-yl] N-[2-[3-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethyl]carbamate (PubChem CID 167207777) has the molecular formula C27H50N5O18P and a molecular weight of 763.69 g/mol. Its IUPAC name is [(2S)-1-[[2-(3-hydroperoxypropylamino)-2-oxoethyl]carbamoyloxy]-3-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxypropan-2-yl] N-[2-[3-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: [(2S)-1-[[2-(3-hydroperoxypropylamino)-2-oxoethyl]carbamoyloxy]-3-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxypropan-2-yl] N-[2-[3-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethyl]carbamate
• PubChem CID: 167207777
• Molecular Formula: C27H50N5O18P
• Molecular Weight: 763.69 g/mol
• Exact Mass: 763.29
• IUPAC Name: [(2S)-1-[[2-(3-hydroperoxypropylamino)-2-oxoethyl]carbamoyloxy]-3-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxypropan-2-yl] N-[2-[3-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethyl]carbamate
• SMILES: CC(=O)N[C@H]1[C@H](OCCCNC(=O)CNC(=O)O[C@@H](COC(=O)NCC(=O)NCCCOO)COP(=O)(O)OC(C)(C)C)O[C@H](CO)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C27H50N5O18P/c1-16(34)32-21-23(38)22(37)18(13-33)49-24(21)44-9-5-7-28-20(36)12-31-26(40)48-17(15-47-51(42,43)50-27(2,3)4)14-45-25(39)30-11-19(35)29-8-6-10-46-41/h17-18,21-24,33,37-38,41H,5-15H2,1-4H3,(H,28,36)(H,29,35)(H,30,39)(H,31,40)(H,32,34)(H,42,43)/t17-,18+,21+,22-,23+,24+/m0/s1
• InChIKey: XGHWWEYBULFUPV-AXQKFDOWSA-N
• XLogP: -2.80
• TPSA: 328.33 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	763.69
LogP ≤ 5	-2.80
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[2-(3-hydroperoxypropylamino)-2-oxoethyl]carbamoyloxy]-3-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxypropan-2-yl] N-[2-[3-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethyl]carbamate?

The IUPAC name of [(2S)-1-[[2-(3-hydroperoxypropylamino)-2-oxoethyl]carbamoyloxy]-3-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxypropan-2-yl] N-[2-[3-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethyl]carbamate (CID 167207777) is [(2S)-1-[[2-(3-hydroperoxypropylamino)-2-oxoethyl]carbamoyloxy]-3-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxypropan-2-yl] N-[2-[3-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for [(2S)-1-[[2-(3-hydroperoxypropylamino)-2-oxoethyl]carbamoyloxy]-3-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxypropan-2-yl] N-[2-[3-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethyl]carbamate?

The canonical SMILES for [(2S)-1-[[2-(3-hydroperoxypropylamino)-2-oxoethyl]carbamoyloxy]-3-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxypropan-2-yl] N-[2-[3-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethyl]carbamate is CC(=O)N[C@H]1[C@H](OCCCNC(=O)CNC(=O)O[C@@H](COC(=O)NCC(=O)NCCCOO)COP(=O)(O)OC(C)(C)C)O[C@H](CO)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2S)-1-[[2-(3-hydroperoxypropylamino)-2-oxoethyl]carbamoyloxy]-3-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxypropan-2-yl] N-[2-[3-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethyl]carbamate?

The InChIKey is XGHWWEYBULFUPV-AXQKFDOWSA-N. The full InChI is InChI=1S/C27H50N5O18P/c1-16(34)32-21-23(38)22(37)18(13-33)49-24(21)44-9-5-7-28-20(36)12-31-26(40)48-17(15-47-51(42,43)50-27(2,3)4)14-45-25(39)30-11-19(35)29-8-6-10-46-41/h17-18,21-24,33,37-38,41H,5-15H2,1-4H3,(H,28,36)(H,29,35)(H,30,39)(H,31,40)(H,32,34)(H,42,43)/t17-,18+,21+,22-,23+,24+/m0/s1.

What are the key properties of [(2S)-1-[[2-(3-hydroperoxypropylamino)-2-oxoethyl]carbamoyloxy]-3-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxypropan-2-yl] N-[2-[3-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethyl]carbamate?

[(2S)-1-[[2-(3-hydroperoxypropylamino)-2-oxoethyl]carbamoyloxy]-3-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxypropan-2-yl] N-[2-[3-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethyl]carbamate has a molecular weight of 763.69 g/mol, XLogP of -2.80, 22 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[2-(3-hydroperoxypropylamino)-2-oxoethyl]carbamoyloxy]-3-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxypropan-2-yl] N-[2-[3-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 167207777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).