[5-[[3-[5-[5-aminopentoxy(oxido)phosphoryl]oxypentanoylamino]-2-methylpropyl]amino]-5-oxopentyl] 5-aminopentyl phosphate;2-(2-methoxyethoxy)ethyl N-[5-[hydroxy-[5-[[3-[5-[hydroxy-[5-[2-(2-methoxyethoxy)ethoxycarbonylamino]pentoxy]phosphoryl]oxypentanoylamino]-2-methylpropyl]amino]-5-oxopentoxy]phosphoryl]oxypentyl]carbamate

C60H122N8O28P4-2 — CID 161014727

IUPAC[5-[[3-[5-[5-aminopentoxy(oxido)phosphoryl]oxypentanoylamino]-2-methylpropyl]amino]-5-oxopentyl] 5-aminopentyl phosphate;2-(2-methoxyethoxy)ethyl N-[5-[hydroxy-[5-[[3-[5-[hydroxy-[5-[2-(2-methoxyethoxy)ethoxycarbonylamino]pentoxy]phosphoryl]oxypentanoylamino]-2-methylpropyl]amino]-5-oxopentoxy]phosphoryl]oxypentyl]carbamate
SMILESCC(CNC(=O)CCCCOP(=O)([O-])OCCCCCN)CNC(=O)CCCCOP(=O)([O-])OCCCCCN.COCCOCCOC(=O)NCCCCCOP(=O)(O)OCCCCC(=O)NCC(C)CNC(=O)CCCCOP(=O)(O)OCCCCCNC(=O)OCCOCCOC
InChIInChI=1S/C36H72N4O18P2.C24H52N4O10P2/c1-32(30-39-33(41)14-6-12-20-57-59(45,46)55-18-10-4-8-16-37-35(43)53-28-26-51-24-22-49-2)31-40-34(42)15-7-13-21-58-60(47,48)56-19-11-5-9-17-38-36(44)54-29-27-52-25-23-50-3;1-22(20-27-23(29)12-4-10-18-37-39(31,32)35-16-8-2-6-14-25)21-28-24(30)13-5-11-19-38-40(33,34)36-17-9-3-7-15-26/h32H,4-31H2,1-3H3,(H,37,43)(H,38,44)(H,39,41)(H,40,42)(H,45,46)(H,47,48);22H,2-21,25-26H2,1H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34)/p-2
InChIKeyTXOQJXGDEBDORO-UHFFFAOYSA-L
MW1527.56 g/mol
LogP5.04
Rot. Bonds70

About [5-[[3-[5-[5-aminopentoxy(oxido)phosphoryl]oxypentanoylamino]-2-methylpropyl]amino]-5-oxopentyl] 5-aminopentyl phosphate;2-(2-methoxyethoxy)ethyl N-[5-[hydroxy-[5-[[3-[5-[hydroxy-[5-[2-(2-methoxyethoxy)ethoxycarbonylamino]pentoxy]phosphoryl]oxypentanoylamino]-2-methylpropyl]amino]-5-oxopentoxy]phosphoryl]oxypentyl]carbamate

[5-[[3-[5-[5-aminopentoxy(oxido)phosphoryl]oxypentanoylamino]-2-methylpropyl]amino]-5-oxopentyl] 5-aminopentyl phosphate;2-(2-methoxyethoxy)ethyl N-[5-[hydroxy-[5-[[3-[5-[hydroxy-[5-[2-(2-methoxyethoxy)ethoxycarbonylamino]pentoxy]phosphoryl]oxypentanoylamino]-2-methylpropyl]amino]-5-oxopentoxy]phosphoryl]oxypentyl]carbamate (PubChem CID 161014727) has the molecular formula C60H122N8O28P4-2 and a molecular weight of 1527.56 g/mol. Its IUPAC name is [5-[[3-[5-[5-aminopentoxy(oxido)phosphoryl]oxypentanoylamino]-2-methylpropyl]amino]-5-oxopentyl] 5-aminopentyl phosphate;2-(2-methoxyethoxy)ethyl N-[5-[hydroxy-[5-[[3-[5-[hydroxy-[5-[2-(2-methoxyethoxy)ethoxycarbonylamino]pentoxy]phosphoryl]oxypentanoylamino]-2-methylpropyl]amino]-5-oxopentoxy]phosphoryl]oxypentyl]carbamate.

Molecular Properties

Compound Name[5-[[3-[5-[5-aminopentoxy(oxido)phosphoryl]oxypentanoylamino]-2-methylpropyl]amino]-5-oxopentyl] 5-aminopentyl phosphate;2-(2-methoxyethoxy)ethyl N-[5-[hydroxy-[5-[[3-[5-[hydroxy-[5-[2-(2-methoxyethoxy)ethoxycarbonylamino]pentoxy]phosphoryl]oxypentanoylamino]-2-methylpropyl]amino]-5-oxopentoxy]phosphoryl]oxypentyl]carbamate
PubChem CID161014727
Molecular FormulaC60H122N8O28P4-2
Molecular Weight1527.56 g/mol
Exact Mass1526.73
IUPAC Name[5-[[3-[5-[5-aminopentoxy(oxido)phosphoryl]oxypentanoylamino]-2-methylpropyl]amino]-5-oxopentyl] 5-aminopentyl phosphate;2-(2-methoxyethoxy)ethyl N-[5-[hydroxy-[5-[[3-[5-[hydroxy-[5-[2-(2-methoxyethoxy)ethoxycarbonylamino]pentoxy]phosphoryl]oxypentanoylamino]-2-methylpropyl]amino]-5-oxopentoxy]phosphoryl]oxypentyl]carbamate
SMILESCC(CNC(=O)CCCCOP(=O)([O-])OCCCCCN)CNC(=O)CCCCOP(=O)([O-])OCCCCCN.COCCOCCOC(=O)NCCCCCOP(=O)(O)OCCCCC(=O)NCC(C)CNC(=O)CCCCOP(=O)(O)OCCCCCNC(=O)OCCOCCOC
InChIInChI=1S/C36H72N4O18P2.C24H52N4O10P2/c1-32(30-39-33(41)14-6-12-20-57-59(45,46)55-18-10-4-8-16-37-35(43)53-28-26-51-24-22-49-2)31-40-34(42)15-7-13-21-58-60(47,48)56-19-11-5-9-17-38-36(44)54-29-27-52-25-23-50-3;1-22(20-27-23(29)12-4-10-18-37-39(31,32)35-16-8-2-6-14-25)21-28-24(30)13-5-11-19-38-40(33,34)36-17-9-3-7-15-26/h32H,4-31H2,1-3H3,(H,37,43)(H,38,44)(H,39,41)(H,40,42)(H,45,46)(H,47,48);22H,2-21,25-26H2,1H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34)/p-2
InChIKeyTXOQJXGDEBDORO-UHFFFAOYSA-L
XLogP5.04
TPSA510.72 Ų
H-Bond Donors10
H-Bond Acceptors28
Rotatable Bonds70
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001527.56
LogP ≤ 55.04
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze [5-[[3-[5-[5-aminopentoxy(oxido)phosphoryl]oxypentanoylamino]-2-methylpropyl]amino]-5-oxopentyl] 5-aminopentyl phosphate;2-(2-methoxyethoxy)ethyl N-[5-[hydroxy-[5-[[3-[5-[hydroxy-[5-[2-(2-methoxyethoxy)ethoxycarbonylamino]pentoxy]phosphoryl]oxypentanoylamino]-2-methylpropyl]amino]-5-oxopentoxy]phosphoryl]oxypentyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[[3-[5-[5-aminopentoxy(oxido)phosphoryl]oxypentanoylamino]-2-methylpropyl]amino]-5-oxopentyl] 5-aminopentyl phosphate;2-(2-methoxyethoxy)ethyl N-[5-[hydroxy-[5-[[3-[5-[hydroxy-[5-[2-(2-methoxyethoxy)ethoxycarbonylamino]pentoxy]phosphoryl]oxypentanoylamino]-2-methylpropyl]amino]-5-oxopentoxy]phosphoryl]oxypentyl]carbamate?
The IUPAC name of [5-[[3-[5-[5-aminopentoxy(oxido)phosphoryl]oxypentanoylamino]-2-methylpropyl]amino]-5-oxopentyl] 5-aminopentyl phosphate;2-(2-methoxyethoxy)ethyl N-[5-[hydroxy-[5-[[3-[5-[hydroxy-[5-[2-(2-methoxyethoxy)ethoxycarbonylamino]pentoxy]phosphoryl]oxypentanoylamino]-2-methylpropyl]amino]-5-oxopentoxy]phosphoryl]oxypentyl]carbamate (CID 161014727) is [5-[[3-[5-[5-aminopentoxy(oxido)phosphoryl]oxypentanoylamino]-2-methylpropyl]amino]-5-oxopentyl] 5-aminopentyl phosphate;2-(2-methoxyethoxy)ethyl N-[5-[hydroxy-[5-[[3-[5-[hydroxy-[5-[2-(2-methoxyethoxy)ethoxycarbonylamino]pentoxy]phosphoryl]oxypentanoylamino]-2-methylpropyl]amino]-5-oxopentoxy]phosphoryl]oxypentyl]carbamate.
What is the SMILES notation for [5-[[3-[5-[5-aminopentoxy(oxido)phosphoryl]oxypentanoylamino]-2-methylpropyl]amino]-5-oxopentyl] 5-aminopentyl phosphate;2-(2-methoxyethoxy)ethyl N-[5-[hydroxy-[5-[[3-[5-[hydroxy-[5-[2-(2-methoxyethoxy)ethoxycarbonylamino]pentoxy]phosphoryl]oxypentanoylamino]-2-methylpropyl]amino]-5-oxopentoxy]phosphoryl]oxypentyl]carbamate?
The canonical SMILES for [5-[[3-[5-[5-aminopentoxy(oxido)phosphoryl]oxypentanoylamino]-2-methylpropyl]amino]-5-oxopentyl] 5-aminopentyl phosphate;2-(2-methoxyethoxy)ethyl N-[5-[hydroxy-[5-[[3-[5-[hydroxy-[5-[2-(2-methoxyethoxy)ethoxycarbonylamino]pentoxy]phosphoryl]oxypentanoylamino]-2-methylpropyl]amino]-5-oxopentoxy]phosphoryl]oxypentyl]carbamate is CC(CNC(=O)CCCCOP(=O)([O-])OCCCCCN)CNC(=O)CCCCOP(=O)([O-])OCCCCCN.COCCOCCOC(=O)NCCCCCOP(=O)(O)OCCCCC(=O)NCC(C)CNC(=O)CCCCOP(=O)(O)OCCCCCNC(=O)OCCOCCOC.
What is the InChIKey of [5-[[3-[5-[5-aminopentoxy(oxido)phosphoryl]oxypentanoylamino]-2-methylpropyl]amino]-5-oxopentyl] 5-aminopentyl phosphate;2-(2-methoxyethoxy)ethyl N-[5-[hydroxy-[5-[[3-[5-[hydroxy-[5-[2-(2-methoxyethoxy)ethoxycarbonylamino]pentoxy]phosphoryl]oxypentanoylamino]-2-methylpropyl]amino]-5-oxopentoxy]phosphoryl]oxypentyl]carbamate?
The InChIKey is TXOQJXGDEBDORO-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H72N4O18P2.C24H52N4O10P2/c1-32(30-39-33(41)14-6-12-20-57-59(45,46)55-18-10-4-8-16-37-35(43)53-28-26-51-24-22-49-2)31-40-34(42)15-7-13-21-58-60(47,48)56-19-11-5-9-17-38-36(44)54-29-27-52-25-23-50-3;1-22(20-27-23(29)12-4-10-18-37-39(31,32)35-16-8-2-6-14-25)21-28-24(30)13-5-11-19-38-40(33,34)36-17-9-3-7-15-26/h32H,4-31H2,1-3H3,(H,37,43)(H,38,44)(H,39,41)(H,40,42)(H,45,46)(H,47,48);22H,2-21,25-26H2,1H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34)/p-2.
What are the key properties of [5-[[3-[5-[5-aminopentoxy(oxido)phosphoryl]oxypentanoylamino]-2-methylpropyl]amino]-5-oxopentyl] 5-aminopentyl phosphate;2-(2-methoxyethoxy)ethyl N-[5-[hydroxy-[5-[[3-[5-[hydroxy-[5-[2-(2-methoxyethoxy)ethoxycarbonylamino]pentoxy]phosphoryl]oxypentanoylamino]-2-methylpropyl]amino]-5-oxopentoxy]phosphoryl]oxypentyl]carbamate?
[5-[[3-[5-[5-aminopentoxy(oxido)phosphoryl]oxypentanoylamino]-2-methylpropyl]amino]-5-oxopentyl] 5-aminopentyl phosphate;2-(2-methoxyethoxy)ethyl N-[5-[hydroxy-[5-[[3-[5-[hydroxy-[5-[2-(2-methoxyethoxy)ethoxycarbonylamino]pentoxy]phosphoryl]oxypentanoylamino]-2-methylpropyl]amino]-5-oxopentoxy]phosphoryl]oxypentyl]carbamate has a molecular weight of 1527.56 g/mol, XLogP of 5.04, 70 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[3-[5-[5-aminopentoxy(oxido)phosphoryl]oxypentanoylamino]-2-methylpropyl]amino]-5-oxopentyl] 5-aminopentyl phosphate;2-(2-methoxyethoxy)ethyl N-[5-[hydroxy-[5-[[3-[5-[hydroxy-[5-[2-(2-methoxyethoxy)ethoxycarbonylamino]pentoxy]phosphoryl]oxypentanoylamino]-2-methylpropyl]amino]-5-oxopentoxy]phosphoryl]oxypentyl]carbamate is sourced from PubChem (CID 161014727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).