[1-hydroxy-4-[5-[[3-(2-methylbutanoyloxy)-2-(2,2,4,4-tetramethylpentanoyloxy)propoxy]carbonylamino]pentoxycarbonylamino]-1-phosphonobutyl]phosphonic acid

C28H54N2O15P2 — CID 135196581

IUPAC[1-hydroxy-4-[5-[[3-(2-methylbutanoyloxy)-2-(2,2,4,4-tetramethylpentanoyloxy)propoxy]carbonylamino]pentoxycarbonylamino]-1-phosphonobutyl]phosphonic acid
SMILESCCC(C)C(=O)OCC(COC(=O)NCCCCCOC(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)OC(=O)C(C)(C)CC(C)(C)C
InChIInChI=1S/C28H54N2O15P2/c1-8-20(2)22(31)43-17-21(45-23(32)27(6,7)19-26(3,4)5)18-44-25(34)29-14-10-9-11-16-42-24(33)30-15-12-13-28(35,46(36,37)38)47(39,40)41/h20-21,35H,8-19H2,1-7H3,(H,29,34)(H,30,33)(H2,36,37,38)(H2,39,40,41)
InChIKeySUSJARLAVNDVBN-UHFFFAOYSA-N
MW720.69 g/mol
LogP3.35
Rot. Bonds21

About [1-hydroxy-4-[5-[[3-(2-methylbutanoyloxy)-2-(2,2,4,4-tetramethylpentanoyloxy)propoxy]carbonylamino]pentoxycarbonylamino]-1-phosphonobutyl]phosphonic acid

[1-hydroxy-4-[5-[[3-(2-methylbutanoyloxy)-2-(2,2,4,4-tetramethylpentanoyloxy)propoxy]carbonylamino]pentoxycarbonylamino]-1-phosphonobutyl]phosphonic acid (PubChem CID 135196581) has the molecular formula C28H54N2O15P2 and a molecular weight of 720.69 g/mol. Its IUPAC name is [1-hydroxy-4-[5-[[3-(2-methylbutanoyloxy)-2-(2,2,4,4-tetramethylpentanoyloxy)propoxy]carbonylamino]pentoxycarbonylamino]-1-phosphonobutyl]phosphonic acid.

Molecular Properties

Compound Name[1-hydroxy-4-[5-[[3-(2-methylbutanoyloxy)-2-(2,2,4,4-tetramethylpentanoyloxy)propoxy]carbonylamino]pentoxycarbonylamino]-1-phosphonobutyl]phosphonic acid
PubChem CID135196581
Molecular FormulaC28H54N2O15P2
Molecular Weight720.69 g/mol
Exact Mass720.30
IUPAC Name[1-hydroxy-4-[5-[[3-(2-methylbutanoyloxy)-2-(2,2,4,4-tetramethylpentanoyloxy)propoxy]carbonylamino]pentoxycarbonylamino]-1-phosphonobutyl]phosphonic acid
SMILESCCC(C)C(=O)OCC(COC(=O)NCCCCCOC(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)OC(=O)C(C)(C)CC(C)(C)C
InChIInChI=1S/C28H54N2O15P2/c1-8-20(2)22(31)43-17-21(45-23(32)27(6,7)19-26(3,4)5)18-44-25(34)29-14-10-9-11-16-42-24(33)30-15-12-13-28(35,46(36,37)38)47(39,40)41/h20-21,35H,8-19H2,1-7H3,(H,29,34)(H,30,33)(H2,36,37,38)(H2,39,40,41)
InChIKeySUSJARLAVNDVBN-UHFFFAOYSA-N
XLogP3.35
TPSA264.55 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.69
LogP ≤ 53.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [1-hydroxy-4-[5-[[3-(2-methylbutanoyloxy)-2-(2,2,4,4-tetramethylpentanoyloxy)propoxy]carbonylamino]pentoxycarbonylamino]-1-phosphonobutyl]phosphonic acid with MolForge

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Related Compounds

[4-[5-[[2-(ethylcarbamoyloxy)-3-propanoyloxypropoxy]carbonylamino]pentoxycarbonylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid
CID 154990097
[3-[2-[2-[2-[[3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]-2-(2,2,4,4-tetramethylpentanoyloxy)propyl] 2,2,4,4-tetramethylhexanoate
CID 123556129
2-methylbutanoic acid;2-(12-methylsulfanyldodecoxycarbonylamino)ethyl 2,2-dimethylbutanoate
CID 123290503
[5-methyl-6-(tetradecylcarbamoyloxy)hexyl] N-tetradecylcarbamate
CID 58283700
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
undecyl N-octylcarbamate
CID 168918698
hexyl N-tetradecylcarbamate
CID 91739120
butyl 6-[2-(2-methylbutanoyloxy)ethylcarbamoyloxy]hexanoate
CID 59445745
[3-[hydroxy-[2-[[2-(2-methoxy-2-methylpropoxy)-2-methylpropanoyl]amino]ethoxy]phosphoryl]oxy-2-(2,2,4,4-tetramethylpentanoyloxy)propyl] 2,2,4,4-tetramethylpentanoate
CID 167214640
azane;octyl N-octylcarbamate
CID 175531380
2-(hexoxycarbonylamino)ethyl 2-methylpentanoate
CID 145312831
2-methylpropyl N-[6-(2-methylpropoxycarbonylamino)hexyl]carbamate
CID 91749295

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-4-[5-[[3-(2-methylbutanoyloxy)-2-(2,2,4,4-tetramethylpentanoyloxy)propoxy]carbonylamino]pentoxycarbonylamino]-1-phosphonobutyl]phosphonic acid?
The IUPAC name of [1-hydroxy-4-[5-[[3-(2-methylbutanoyloxy)-2-(2,2,4,4-tetramethylpentanoyloxy)propoxy]carbonylamino]pentoxycarbonylamino]-1-phosphonobutyl]phosphonic acid (CID 135196581) is [1-hydroxy-4-[5-[[3-(2-methylbutanoyloxy)-2-(2,2,4,4-tetramethylpentanoyloxy)propoxy]carbonylamino]pentoxycarbonylamino]-1-phosphonobutyl]phosphonic acid.
What is the SMILES notation for [1-hydroxy-4-[5-[[3-(2-methylbutanoyloxy)-2-(2,2,4,4-tetramethylpentanoyloxy)propoxy]carbonylamino]pentoxycarbonylamino]-1-phosphonobutyl]phosphonic acid?
The canonical SMILES for [1-hydroxy-4-[5-[[3-(2-methylbutanoyloxy)-2-(2,2,4,4-tetramethylpentanoyloxy)propoxy]carbonylamino]pentoxycarbonylamino]-1-phosphonobutyl]phosphonic acid is CCC(C)C(=O)OCC(COC(=O)NCCCCCOC(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)OC(=O)C(C)(C)CC(C)(C)C.
What is the InChIKey of [1-hydroxy-4-[5-[[3-(2-methylbutanoyloxy)-2-(2,2,4,4-tetramethylpentanoyloxy)propoxy]carbonylamino]pentoxycarbonylamino]-1-phosphonobutyl]phosphonic acid?
The InChIKey is SUSJARLAVNDVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54N2O15P2/c1-8-20(2)22(31)43-17-21(45-23(32)27(6,7)19-26(3,4)5)18-44-25(34)29-14-10-9-11-16-42-24(33)30-15-12-13-28(35,46(36,37)38)47(39,40)41/h20-21,35H,8-19H2,1-7H3,(H,29,34)(H,30,33)(H2,36,37,38)(H2,39,40,41).
What are the key properties of [1-hydroxy-4-[5-[[3-(2-methylbutanoyloxy)-2-(2,2,4,4-tetramethylpentanoyloxy)propoxy]carbonylamino]pentoxycarbonylamino]-1-phosphonobutyl]phosphonic acid?
[1-hydroxy-4-[5-[[3-(2-methylbutanoyloxy)-2-(2,2,4,4-tetramethylpentanoyloxy)propoxy]carbonylamino]pentoxycarbonylamino]-1-phosphonobutyl]phosphonic acid has a molecular weight of 720.69 g/mol, XLogP of 3.35, 21 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-4-[5-[[3-(2-methylbutanoyloxy)-2-(2,2,4,4-tetramethylpentanoyloxy)propoxy]carbonylamino]pentoxycarbonylamino]-1-phosphonobutyl]phosphonic acid is sourced from PubChem (CID 135196581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).