1,3-bis[5-[1,3-bis[5-[hydroxy(propoxy)phosphoryl]oxypentanoylamino]propan-2-yloxy-hydroxyphosphoryl]oxypentanoylamino]propan-2-yl methyl hydrogen phosphate

C52H107N6O34P7 — CID 153492878

IUPAC1,3-bis[5-[1,3-bis[5-[hydroxy(propoxy)phosphoryl]oxypentanoylamino]propan-2-yloxy-hydroxyphosphoryl]oxypentanoylamino]propan-2-yl methyl hydrogen phosphate
SMILESCCCOP(=O)(O)OCCCCC(=O)NCC(CNC(=O)CCCCOP(=O)(O)OCCC)OP(=O)(O)OCCCCC(=O)NCC(CNC(=O)CCCCOP(=O)(O)OC(CNC(=O)CCCCOP(=O)(O)OCCC)CNC(=O)CCCCOP(=O)(O)OCCC)OP(=O)(O)OC
InChIInChI=1S/C52H107N6O34P7/c1-6-28-80-94(67,68)84-32-16-10-22-49(61)55-40-45(41-56-50(62)23-11-17-33-85-95(69,70)81-29-7-2)91-98(75,76)88-36-20-14-26-47(59)53-38-44(90-93(65,66)79-5)39-54-48(60)27-15-21-37-89-99(77,78)92-46(42-57-51(63)24-12-18-34-86-96(71,72)82-30-8-3)43-58-52(64)25-13-19-35-87-97(73,74)83-31-9-4/h44-46H,6-43H2,1-5H3,(H,53,59)(H,54,60)(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)
InChIKeyGLJSSPCQEVYNIG-UHFFFAOYSA-N
MW1577.25 g/mol
LogP6.02
Rot. Bonds67

About 1,3-bis[5-[1,3-bis[5-[hydroxy(propoxy)phosphoryl]oxypentanoylamino]propan-2-yloxy-hydroxyphosphoryl]oxypentanoylamino]propan-2-yl methyl hydrogen phosphate

1,3-bis[5-[1,3-bis[5-[hydroxy(propoxy)phosphoryl]oxypentanoylamino]propan-2-yloxy-hydroxyphosphoryl]oxypentanoylamino]propan-2-yl methyl hydrogen phosphate (PubChem CID 153492878) has the molecular formula C52H107N6O34P7 and a molecular weight of 1577.25 g/mol. Its IUPAC name is 1,3-bis[5-[1,3-bis[5-[hydroxy(propoxy)phosphoryl]oxypentanoylamino]propan-2-yloxy-hydroxyphosphoryl]oxypentanoylamino]propan-2-yl methyl hydrogen phosphate.

Molecular Properties

Compound Name1,3-bis[5-[1,3-bis[5-[hydroxy(propoxy)phosphoryl]oxypentanoylamino]propan-2-yloxy-hydroxyphosphoryl]oxypentanoylamino]propan-2-yl methyl hydrogen phosphate
PubChem CID153492878
Molecular FormulaC52H107N6O34P7
Molecular Weight1577.25 g/mol
Exact Mass1576.50
IUPAC Name1,3-bis[5-[1,3-bis[5-[hydroxy(propoxy)phosphoryl]oxypentanoylamino]propan-2-yloxy-hydroxyphosphoryl]oxypentanoylamino]propan-2-yl methyl hydrogen phosphate
SMILESCCCOP(=O)(O)OCCCCC(=O)NCC(CNC(=O)CCCCOP(=O)(O)OCCC)OP(=O)(O)OCCCCC(=O)NCC(CNC(=O)CCCCOP(=O)(O)OC(CNC(=O)CCCCOP(=O)(O)OCCC)CNC(=O)CCCCOP(=O)(O)OCCC)OP(=O)(O)OC
InChIInChI=1S/C52H107N6O34P7/c1-6-28-80-94(67,68)84-32-16-10-22-49(61)55-40-45(41-56-50(62)23-11-17-33-85-95(69,70)81-29-7-2)91-98(75,76)88-36-20-14-26-47(59)53-38-44(90-93(65,66)79-5)39-54-48(60)27-15-21-37-89-99(77,78)92-46(42-57-51(63)24-12-18-34-86-96(71,72)82-30-8-3)43-58-52(64)25-13-19-35-87-97(73,74)83-31-9-4/h44-46H,6-43H2,1-5H3,(H,53,59)(H,54,60)(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)
InChIKeyGLJSSPCQEVYNIG-UHFFFAOYSA-N
XLogP6.02
TPSA564.92 Ų
H-Bond Donors13
H-Bond Acceptors27
Rotatable Bonds67
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001577.25
LogP ≤ 56.02
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(octadecanoylamino)propan-2-yl 2-[2-[2-[2-[2-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate
CID 87267769
1,3-bis(5-methoxypentanoylamino)propan-2-yl 2-cyanoethyl hydrogen phosphate
CID 171599723
2-bromoethyl [3-(icosanoylamino)-2-nonoxypropyl] hydrogen phosphate
CID 10974508
2-[[3-(decanoylamino)-2-dodecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 514210
methyl octyl hydrogen phosphate
CID 13032455
methyl pentadecyl hydrogen phosphate
CID 175295583
2-[[(2S)-2-ethoxy-3-(hexadecanoylamino)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 6603841
methyl 5-(4-oxopentanoylamino)pentyl hydrogen phosphate
CID 140965700
azane;methyl octyl hydrogen phosphate
CID 175087561
(4-amino-4-oxobutyl) methyl hydrogen phosphate
CID 89393269
2-bromoethyl [3-(butanoylamino)-2-nonadecoxypropyl] hydrogen phosphate
CID 11124937
pentan-3-yl propyl hydrogen phosphate
CID 151314588

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[5-[1,3-bis[5-[hydroxy(propoxy)phosphoryl]oxypentanoylamino]propan-2-yloxy-hydroxyphosphoryl]oxypentanoylamino]propan-2-yl methyl hydrogen phosphate?
The IUPAC name of 1,3-bis[5-[1,3-bis[5-[hydroxy(propoxy)phosphoryl]oxypentanoylamino]propan-2-yloxy-hydroxyphosphoryl]oxypentanoylamino]propan-2-yl methyl hydrogen phosphate (CID 153492878) is 1,3-bis[5-[1,3-bis[5-[hydroxy(propoxy)phosphoryl]oxypentanoylamino]propan-2-yloxy-hydroxyphosphoryl]oxypentanoylamino]propan-2-yl methyl hydrogen phosphate.
What is the SMILES notation for 1,3-bis[5-[1,3-bis[5-[hydroxy(propoxy)phosphoryl]oxypentanoylamino]propan-2-yloxy-hydroxyphosphoryl]oxypentanoylamino]propan-2-yl methyl hydrogen phosphate?
The canonical SMILES for 1,3-bis[5-[1,3-bis[5-[hydroxy(propoxy)phosphoryl]oxypentanoylamino]propan-2-yloxy-hydroxyphosphoryl]oxypentanoylamino]propan-2-yl methyl hydrogen phosphate is CCCOP(=O)(O)OCCCCC(=O)NCC(CNC(=O)CCCCOP(=O)(O)OCCC)OP(=O)(O)OCCCCC(=O)NCC(CNC(=O)CCCCOP(=O)(O)OC(CNC(=O)CCCCOP(=O)(O)OCCC)CNC(=O)CCCCOP(=O)(O)OCCC)OP(=O)(O)OC.
What is the InChIKey of 1,3-bis[5-[1,3-bis[5-[hydroxy(propoxy)phosphoryl]oxypentanoylamino]propan-2-yloxy-hydroxyphosphoryl]oxypentanoylamino]propan-2-yl methyl hydrogen phosphate?
The InChIKey is GLJSSPCQEVYNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H107N6O34P7/c1-6-28-80-94(67,68)84-32-16-10-22-49(61)55-40-45(41-56-50(62)23-11-17-33-85-95(69,70)81-29-7-2)91-98(75,76)88-36-20-14-26-47(59)53-38-44(90-93(65,66)79-5)39-54-48(60)27-15-21-37-89-99(77,78)92-46(42-57-51(63)24-12-18-34-86-96(71,72)82-30-8-3)43-58-52(64)25-13-19-35-87-97(73,74)83-31-9-4/h44-46H,6-43H2,1-5H3,(H,53,59)(H,54,60)(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78).
What are the key properties of 1,3-bis[5-[1,3-bis[5-[hydroxy(propoxy)phosphoryl]oxypentanoylamino]propan-2-yloxy-hydroxyphosphoryl]oxypentanoylamino]propan-2-yl methyl hydrogen phosphate?
1,3-bis[5-[1,3-bis[5-[hydroxy(propoxy)phosphoryl]oxypentanoylamino]propan-2-yloxy-hydroxyphosphoryl]oxypentanoylamino]propan-2-yl methyl hydrogen phosphate has a molecular weight of 1577.25 g/mol, XLogP of 6.02, 67 rotatable bonds, 13 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[5-[1,3-bis[5-[hydroxy(propoxy)phosphoryl]oxypentanoylamino]propan-2-yloxy-hydroxyphosphoryl]oxypentanoylamino]propan-2-yl methyl hydrogen phosphate is sourced from PubChem (CID 153492878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).