[2-methyl-2-[[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propyl] N-[2-[2-[2-[3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]carbamate

C49H93N3O36P2 — CID 122533525

About [2-methyl-2-[[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propyl] N-[2-[2-[2-[3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]carbamate

[2-methyl-2-[[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propyl] N-[2-[2-[2-[3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]carbamate (PubChem CID 122533525) has the molecular formula C49H93N3O36P2 and a molecular weight of 1362.22 g/mol. Its IUPAC name is [2-methyl-2-[[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propyl] N-[2-[2-[2-[3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: [2-methyl-2-[[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propyl] N-[2-[2-[2-[3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 122533525
• Molecular Formula: C49H93N3O36P2
• Molecular Weight: 1362.22 g/mol
• Exact Mass: 1361.50
• IUPAC Name: [2-methyl-2-[[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propyl] N-[2-[2-[2-[3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]carbamate
• SMILES: COCC1OC(OCCOCCOCCNC(=O)CCOCC(C)(COCCC(=O)NCCOCCOCCOC2OC(COP(=O)(O)O)C(O)C(O)C2O)COC(=O)NCCOCCOCCOC2OC(COP(=O)(O)O)C(O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C49H93N3O36P2/c1-49(28-78-8-3-34(53)50-5-10-72-13-16-75-19-22-80-45-42(61)39(58)36(55)31(86-45)25-71-2,30-83-48(64)52-7-12-74-15-18-77-21-24-82-47-44(63)41(60)38(57)33(88-47)27-85-90(68,69)70)29-79-9-4-35(54)51-6-11-73-14-17-76-20-23-81-46-43(62)40(59)37(56)32(87-46)26-84-89(65,66)67/h31-33,36-47,55-63H,3-30H2,1-2H3,(H,50,53)(H,51,54)(H,52,64)(H2,65,66,67)(H2,68,69,70)
• InChIKey: FSDZCUQEAGKSMX-UHFFFAOYSA-N
• XLogP: -7.80
• TPSA: 550.57 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 32
• Rotatable Bonds: 50
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1362.22
LogP ≤ 5	-7.80
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	32

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 [2-methyl-2-[[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propyl] N-[2-[2-[2-[3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of [2-methyl-2-[[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propyl] N-[2-[2-[2-[3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]carbamate (CID 122533525) is [2-methyl-2-[[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propyl] N-[2-[2-[2-[3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for [2-methyl-2-[[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propyl] N-[2-[2-[2-[3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for [2-methyl-2-[[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propyl] N-[2-[2-[2-[3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]carbamate is COCC1OC(OCCOCCOCCNC(=O)CCOCC(C)(COCCC(=O)NCCOCCOCCOC2OC(COP(=O)(O)O)C(O)C(O)C2O)COC(=O)NCCOCCOCCOC2OC(COP(=O)(O)O)C(O)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of [2-methyl-2-[[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propyl] N-[2-[2-[2-[3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]carbamate?

The InChIKey is FSDZCUQEAGKSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H93N3O36P2/c1-49(28-78-8-3-34(53)50-5-10-72-13-16-75-19-22-80-45-42(61)39(58)36(55)31(86-45)25-71-2,30-83-48(64)52-7-12-74-15-18-77-21-24-82-47-44(63)41(60)38(57)33(88-47)27-85-90(68,69)70)29-79-9-4-35(54)51-6-11-73-14-17-76-20-23-81-46-43(62)40(59)37(56)32(87-46)26-84-89(65,66)67/h31-33,36-47,55-63H,3-30H2,1-2H3,(H,50,53)(H,51,54)(H,52,64)(H2,65,66,67)(H2,68,69,70).

What are the key properties of [2-methyl-2-[[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propyl] N-[2-[2-[2-[3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]carbamate?

[2-methyl-2-[[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propyl] N-[2-[2-[2-[3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]carbamate has a molecular weight of 1362.22 g/mol, XLogP of -7.80, 50 rotatable bonds, 16 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-2-[[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propyl] N-[2-[2-[2-[3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 122533525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).