[4-[5-[[2-(ethylcarbamoyloxy)-3-propanoyloxypropoxy]carbonylamino]pentoxycarbonylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid

C20H39N3O15P2 — CID 154990097

IUPAC[4-[5-[[2-(ethylcarbamoyloxy)-3-propanoyloxypropoxy]carbonylamino]pentoxycarbonylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid
SMILESCCNC(=O)OC(COC(=O)CC)COC(=O)NCCCCCOC(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C20H39N3O15P2/c1-3-16(24)36-13-15(38-19(27)21-4-2)14-37-18(26)22-10-6-5-7-12-35-17(25)23-11-8-9-20(28,39(29,30)31)40(32,33)34/h15,28H,3-14H2,1-2H3,(H,21,27)(H,22,26)(H,23,25)(H2,29,30,31)(H2,32,33,34)
InChIKeyUSVSWHYYEBCIIG-UHFFFAOYSA-N
MW623.49 g/mol
LogP0.46
Rot. Bonds19

About [4-[5-[[2-(ethylcarbamoyloxy)-3-propanoyloxypropoxy]carbonylamino]pentoxycarbonylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid

[4-[5-[[2-(ethylcarbamoyloxy)-3-propanoyloxypropoxy]carbonylamino]pentoxycarbonylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid (PubChem CID 154990097) has the molecular formula C20H39N3O15P2 and a molecular weight of 623.49 g/mol. Its IUPAC name is [4-[5-[[2-(ethylcarbamoyloxy)-3-propanoyloxypropoxy]carbonylamino]pentoxycarbonylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid.

Molecular Properties

Compound Name[4-[5-[[2-(ethylcarbamoyloxy)-3-propanoyloxypropoxy]carbonylamino]pentoxycarbonylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid
PubChem CID154990097
Molecular FormulaC20H39N3O15P2
Molecular Weight623.49 g/mol
Exact Mass623.19
IUPAC Name[4-[5-[[2-(ethylcarbamoyloxy)-3-propanoyloxypropoxy]carbonylamino]pentoxycarbonylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid
SMILESCCNC(=O)OC(COC(=O)CC)COC(=O)NCCCCCOC(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C20H39N3O15P2/c1-3-16(24)36-13-15(38-19(27)21-4-2)14-37-18(26)22-10-6-5-7-12-35-17(25)23-11-8-9-20(28,39(29,30)31)40(32,33)34/h15,28H,3-14H2,1-2H3,(H,21,27)(H,22,26)(H,23,25)(H2,29,30,31)(H2,32,33,34)
InChIKeyUSVSWHYYEBCIIG-UHFFFAOYSA-N
XLogP0.46
TPSA276.58 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500623.49
LogP ≤ 50.46
H-Bond Donors ≤ 58
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 [4-[5-[[2-(ethylcarbamoyloxy)-3-propanoyloxypropoxy]carbonylamino]pentoxycarbonylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-hydroxy-4-[5-[[3-(2-methylbutanoyloxy)-2-(2,2,4,4-tetramethylpentanoyloxy)propoxy]carbonylamino]pentoxycarbonylamino]-1-phosphonobutyl]phosphonic acid
CID 135196581
2,3-bis(ethylcarbamoyloxy)propyl 2-oxobutanoate
CID 100978128
[2-(butylcarbamoyloxy)-3-ethoxypropyl] N-butylcarbamate
CID 59499826
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
undecyl N-octylcarbamate
CID 168918698
hexyl N-tetradecylcarbamate
CID 91739120
[1-methoxy-3-(octylcarbamoyloxy)propan-2-yl] octanoate
CID 71455315
4-(ethylcarbamoyloxy)butyl N-ethylcarbamate;methane
CID 158264947
[4-[[(E)-7-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-7-oxohept-2-enoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid
CID 162158721
azane;octyl N-octylcarbamate
CID 175531380
[5-methyl-6-(tetradecylcarbamoyloxy)hexyl] N-tetradecylcarbamate
CID 58283700
[3-[hydroxy-[2-(2-methoxyethoxycarbonylamino)ethoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate;methane
CID 172875062

Frequently Asked Questions

What is the IUPAC name of [4-[5-[[2-(ethylcarbamoyloxy)-3-propanoyloxypropoxy]carbonylamino]pentoxycarbonylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid?
The IUPAC name of [4-[5-[[2-(ethylcarbamoyloxy)-3-propanoyloxypropoxy]carbonylamino]pentoxycarbonylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid (CID 154990097) is [4-[5-[[2-(ethylcarbamoyloxy)-3-propanoyloxypropoxy]carbonylamino]pentoxycarbonylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid.
What is the SMILES notation for [4-[5-[[2-(ethylcarbamoyloxy)-3-propanoyloxypropoxy]carbonylamino]pentoxycarbonylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid?
The canonical SMILES for [4-[5-[[2-(ethylcarbamoyloxy)-3-propanoyloxypropoxy]carbonylamino]pentoxycarbonylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid is CCNC(=O)OC(COC(=O)CC)COC(=O)NCCCCCOC(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [4-[5-[[2-(ethylcarbamoyloxy)-3-propanoyloxypropoxy]carbonylamino]pentoxycarbonylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid?
The InChIKey is USVSWHYYEBCIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N3O15P2/c1-3-16(24)36-13-15(38-19(27)21-4-2)14-37-18(26)22-10-6-5-7-12-35-17(25)23-11-8-9-20(28,39(29,30)31)40(32,33)34/h15,28H,3-14H2,1-2H3,(H,21,27)(H,22,26)(H,23,25)(H2,29,30,31)(H2,32,33,34).
What are the key properties of [4-[5-[[2-(ethylcarbamoyloxy)-3-propanoyloxypropoxy]carbonylamino]pentoxycarbonylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid?
[4-[5-[[2-(ethylcarbamoyloxy)-3-propanoyloxypropoxy]carbonylamino]pentoxycarbonylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid has a molecular weight of 623.49 g/mol, XLogP of 0.46, 19 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[[2-(ethylcarbamoyloxy)-3-propanoyloxypropoxy]carbonylamino]pentoxycarbonylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid is sourced from PubChem (CID 154990097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).