methane;[2-oxo-2-[2-oxo-2-[2-[2-[2-[3-[4-[3-oxo-3-(3-piperazin-1-ylpropanoyloxymethoxy)propyl]piperazin-1-yl]propanoyloxy]acetyl]oxyacetyl]oxyethoxy]ethoxy]ethyl] 3-[4-[3-oxo-3-(3-piperazin-1-ylpropanoyloxymethoxy)propyl]piperazin-1-yl]propanoate;vanadium

C54H106N8O20V — CID 159925094

IUPACmethane;[2-oxo-2-[2-oxo-2-[2-[2-[2-[3-[4-[3-oxo-3-(3-piperazin-1-ylpropanoyloxymethoxy)propyl]piperazin-1-yl]propanoyloxy]acetyl]oxyacetyl]oxyethoxy]ethoxy]ethyl] 3-[4-[3-oxo-3-(3-piperazin-1-ylpropanoyloxymethoxy)propyl]piperazin-1-yl]propanoate;vanadium
SMILESC.C.C.C.C.C.C.C.O=C(CCN1CCNCC1)OCOC(=O)CCN1CCN(CCC(=O)OCC(=O)OCC(=O)OCCOC(=O)COC(=O)COC(=O)CCN2CCN(CCC(=O)OCOC(=O)CCN3CCNCC3)CC2)CC1.[V]
InChIInChI=1S/C46H74N8O20.8CH4.V/c55-37(1-13-51-21-25-53(26-22-51)15-5-41(59)73-35-71-39(57)3-11-49-17-7-47-8-18-49)67-33-45(63)69-31-43(61)65-29-30-66-44(62)32-70-46(64)34-68-38(56)2-14-52-23-27-54(28-24-52)16-6-42(60)74-36-72-40(58)4-12-50-19-9-48-10-20-50;;;;;;;;;/h47-48H,1-36H2;8*1H4;
InChIKeyNYXJEUOXDGRCFG-UHFFFAOYSA-N
MW1238.42 g/mol
LogP0.81
Rot. Bonds33

About methane;[2-oxo-2-[2-oxo-2-[2-[2-[2-[3-[4-[3-oxo-3-(3-piperazin-1-ylpropanoyloxymethoxy)propyl]piperazin-1-yl]propanoyloxy]acetyl]oxyacetyl]oxyethoxy]ethoxy]ethyl] 3-[4-[3-oxo-3-(3-piperazin-1-ylpropanoyloxymethoxy)propyl]piperazin-1-yl]propanoate;vanadium

methane;[2-oxo-2-[2-oxo-2-[2-[2-[2-[3-[4-[3-oxo-3-(3-piperazin-1-ylpropanoyloxymethoxy)propyl]piperazin-1-yl]propanoyloxy]acetyl]oxyacetyl]oxyethoxy]ethoxy]ethyl] 3-[4-[3-oxo-3-(3-piperazin-1-ylpropanoyloxymethoxy)propyl]piperazin-1-yl]propanoate;vanadium (PubChem CID 159925094) has the molecular formula C54H106N8O20V and a molecular weight of 1238.42 g/mol. Its IUPAC name is methane;[2-oxo-2-[2-oxo-2-[2-[2-[2-[3-[4-[3-oxo-3-(3-piperazin-1-ylpropanoyloxymethoxy)propyl]piperazin-1-yl]propanoyloxy]acetyl]oxyacetyl]oxyethoxy]ethoxy]ethyl] 3-[4-[3-oxo-3-(3-piperazin-1-ylpropanoyloxymethoxy)propyl]piperazin-1-yl]propanoate;vanadium.

Molecular Properties

Compound Namemethane;[2-oxo-2-[2-oxo-2-[2-[2-[2-[3-[4-[3-oxo-3-(3-piperazin-1-ylpropanoyloxymethoxy)propyl]piperazin-1-yl]propanoyloxy]acetyl]oxyacetyl]oxyethoxy]ethoxy]ethyl] 3-[4-[3-oxo-3-(3-piperazin-1-ylpropanoyloxymethoxy)propyl]piperazin-1-yl]propanoate;vanadium
PubChem CID159925094
Molecular FormulaC54H106N8O20V
Molecular Weight1238.42 g/mol
Exact Mass1237.70
IUPAC Namemethane;[2-oxo-2-[2-oxo-2-[2-[2-[2-[3-[4-[3-oxo-3-(3-piperazin-1-ylpropanoyloxymethoxy)propyl]piperazin-1-yl]propanoyloxy]acetyl]oxyacetyl]oxyethoxy]ethoxy]ethyl] 3-[4-[3-oxo-3-(3-piperazin-1-ylpropanoyloxymethoxy)propyl]piperazin-1-yl]propanoate;vanadium
SMILESC.C.C.C.C.C.C.C.O=C(CCN1CCNCC1)OCOC(=O)CCN1CCN(CCC(=O)OCC(=O)OCC(=O)OCCOC(=O)COC(=O)COC(=O)CCN2CCN(CCC(=O)OCOC(=O)CCN3CCNCC3)CC2)CC1.[V]
InChIInChI=1S/C46H74N8O20.8CH4.V/c55-37(1-13-51-21-25-53(26-22-51)15-5-41(59)73-35-71-39(57)3-11-49-17-7-47-8-18-49)67-33-45(63)69-31-43(61)65-29-30-66-44(62)32-70-46(64)34-68-38(56)2-14-52-23-27-54(28-24-52)16-6-42(60)74-36-72-40(58)4-12-50-19-9-48-10-20-50;;;;;;;;;/h47-48H,1-36H2;8*1H4;
InChIKeyNYXJEUOXDGRCFG-UHFFFAOYSA-N
XLogP0.81
TPSA306.50 Ų
H-Bond Donors2
H-Bond Acceptors28
Rotatable Bonds33
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001238.42
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methane;[2-oxo-2-[2-oxo-2-[2-[2-[2-[3-[4-[3-oxo-3-(3-piperazin-1-ylpropanoyloxymethoxy)propyl]piperazin-1-yl]propanoyloxy]acetyl]oxyacetyl]oxyethoxy]ethoxy]ethyl] 3-[4-[3-oxo-3-(3-piperazin-1-ylpropanoyloxymethoxy)propyl]piperazin-1-yl]propanoate;vanadium with MolForge

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Related Compounds

ethyl 3-[7-(3-ethoxy-3-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoate
CID 132559455
2-[2-[3-(4-methylpiperazin-1-yl)propanoyloxy]ethoxy]ethyl 3-(4-methylpiperazin-1-yl)propanoate
CID 59193459
6-[3-[4-[3-oxo-3-[1-(3-piperazin-1-ylpropanoyloxy)propan-2-yloxy]propyl]piperazin-1-yl]propanoyloxy]hexyl 3-piperazin-1-ylpropanoate
CID 164829540
[2-ethyl-2-(3-piperazin-1-ylpropanoyloxymethyl)butyl] 3-piperazin-1-ylpropanoate
CID 143370344
butyl 3-(aziridin-1-yl)propanoate;methane
CID 160985577
butyl 9-piperazin-1-ylnonanoate
CID 155795088
3-hydroxypropyl 3-(aziridin-1-yl)propanoate
CID 20582016
ethyl 3-(2-piperazin-1-ylethylamino)propanoate
CID 54544450
ethyl 7-piperazin-1-ylheptanoate
CID 21477471
3-methylbutyl 3-(4-methylpiperazin-1-yl)propanoate
CID 58133998
3-(1,4,7,10,13-pentazacyclopentadec-1-yl)propanoic acid
CID 21338288
2-piperazin-1-ylethyl carbonochloridate
CID 19711096

Frequently Asked Questions

What is the IUPAC name of methane;[2-oxo-2-[2-oxo-2-[2-[2-[2-[3-[4-[3-oxo-3-(3-piperazin-1-ylpropanoyloxymethoxy)propyl]piperazin-1-yl]propanoyloxy]acetyl]oxyacetyl]oxyethoxy]ethoxy]ethyl] 3-[4-[3-oxo-3-(3-piperazin-1-ylpropanoyloxymethoxy)propyl]piperazin-1-yl]propanoate;vanadium?
The IUPAC name of methane;[2-oxo-2-[2-oxo-2-[2-[2-[2-[3-[4-[3-oxo-3-(3-piperazin-1-ylpropanoyloxymethoxy)propyl]piperazin-1-yl]propanoyloxy]acetyl]oxyacetyl]oxyethoxy]ethoxy]ethyl] 3-[4-[3-oxo-3-(3-piperazin-1-ylpropanoyloxymethoxy)propyl]piperazin-1-yl]propanoate;vanadium (CID 159925094) is methane;[2-oxo-2-[2-oxo-2-[2-[2-[2-[3-[4-[3-oxo-3-(3-piperazin-1-ylpropanoyloxymethoxy)propyl]piperazin-1-yl]propanoyloxy]acetyl]oxyacetyl]oxyethoxy]ethoxy]ethyl] 3-[4-[3-oxo-3-(3-piperazin-1-ylpropanoyloxymethoxy)propyl]piperazin-1-yl]propanoate;vanadium.
What is the SMILES notation for methane;[2-oxo-2-[2-oxo-2-[2-[2-[2-[3-[4-[3-oxo-3-(3-piperazin-1-ylpropanoyloxymethoxy)propyl]piperazin-1-yl]propanoyloxy]acetyl]oxyacetyl]oxyethoxy]ethoxy]ethyl] 3-[4-[3-oxo-3-(3-piperazin-1-ylpropanoyloxymethoxy)propyl]piperazin-1-yl]propanoate;vanadium?
The canonical SMILES for methane;[2-oxo-2-[2-oxo-2-[2-[2-[2-[3-[4-[3-oxo-3-(3-piperazin-1-ylpropanoyloxymethoxy)propyl]piperazin-1-yl]propanoyloxy]acetyl]oxyacetyl]oxyethoxy]ethoxy]ethyl] 3-[4-[3-oxo-3-(3-piperazin-1-ylpropanoyloxymethoxy)propyl]piperazin-1-yl]propanoate;vanadium is C.C.C.C.C.C.C.C.O=C(CCN1CCNCC1)OCOC(=O)CCN1CCN(CCC(=O)OCC(=O)OCC(=O)OCCOC(=O)COC(=O)COC(=O)CCN2CCN(CCC(=O)OCOC(=O)CCN3CCNCC3)CC2)CC1.[V].
What is the InChIKey of methane;[2-oxo-2-[2-oxo-2-[2-[2-[2-[3-[4-[3-oxo-3-(3-piperazin-1-ylpropanoyloxymethoxy)propyl]piperazin-1-yl]propanoyloxy]acetyl]oxyacetyl]oxyethoxy]ethoxy]ethyl] 3-[4-[3-oxo-3-(3-piperazin-1-ylpropanoyloxymethoxy)propyl]piperazin-1-yl]propanoate;vanadium?
The InChIKey is NYXJEUOXDGRCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H74N8O20.8CH4.V/c55-37(1-13-51-21-25-53(26-22-51)15-5-41(59)73-35-71-39(57)3-11-49-17-7-47-8-18-49)67-33-45(63)69-31-43(61)65-29-30-66-44(62)32-70-46(64)34-68-38(56)2-14-52-23-27-54(28-24-52)16-6-42(60)74-36-72-40(58)4-12-50-19-9-48-10-20-50;;;;;;;;;/h47-48H,1-36H2;8*1H4;.
What are the key properties of methane;[2-oxo-2-[2-oxo-2-[2-[2-[2-[3-[4-[3-oxo-3-(3-piperazin-1-ylpropanoyloxymethoxy)propyl]piperazin-1-yl]propanoyloxy]acetyl]oxyacetyl]oxyethoxy]ethoxy]ethyl] 3-[4-[3-oxo-3-(3-piperazin-1-ylpropanoyloxymethoxy)propyl]piperazin-1-yl]propanoate;vanadium?
methane;[2-oxo-2-[2-oxo-2-[2-[2-[2-[3-[4-[3-oxo-3-(3-piperazin-1-ylpropanoyloxymethoxy)propyl]piperazin-1-yl]propanoyloxy]acetyl]oxyacetyl]oxyethoxy]ethoxy]ethyl] 3-[4-[3-oxo-3-(3-piperazin-1-ylpropanoyloxymethoxy)propyl]piperazin-1-yl]propanoate;vanadium has a molecular weight of 1238.42 g/mol, XLogP of 0.81, 33 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for methane;[2-oxo-2-[2-oxo-2-[2-[2-[2-[3-[4-[3-oxo-3-(3-piperazin-1-ylpropanoyloxymethoxy)propyl]piperazin-1-yl]propanoyloxy]acetyl]oxyacetyl]oxyethoxy]ethoxy]ethyl] 3-[4-[3-oxo-3-(3-piperazin-1-ylpropanoyloxymethoxy)propyl]piperazin-1-yl]propanoate;vanadium is sourced from PubChem (CID 159925094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).