(2S)-2-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoyl]amino]-5-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid

C64H105N8O15P — CID 159771590

IUPAC(2S)-2-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoyl]amino]-5-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)OCCNC(=O)CC[C@H](NC(=O)c1ccc(CCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C64H105N8O15P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-56(74)84-48-53(87-57(75)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)49-86-88(81,82)85-46-44-67-64(80)83-45-43-66-55(73)42-41-54(62(78)79)70-60(76)51-38-35-50(36-39-51)37-40-52-47-68-59-58(69-52)61(77)72-63(65)71-59/h35-36,38-39,47,53-54H,3-34,37,40-46,48-49H2,1-2H3,(H,66,73)(H,67,80)(H,70,76)(H,78,79)(H,81,82)(H3,65,68,71,72,77)/t53?,54-/m0/s1
InChIKeyJMYAFHUXFXDDFZ-IRYQEYNCSA-N
MW1257.56 g/mol
LogP12.00
Rot. Bonds54

About (2S)-2-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoyl]amino]-5-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid

(2S)-2-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoyl]amino]-5-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid (PubChem CID 159771590) has the molecular formula C64H105N8O15P and a molecular weight of 1257.56 g/mol. Its IUPAC name is (2S)-2-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoyl]amino]-5-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoyl]amino]-5-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid
PubChem CID159771590
Molecular FormulaC64H105N8O15P
Molecular Weight1257.56 g/mol
Exact Mass1256.74
IUPAC Name(2S)-2-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoyl]amino]-5-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)OCCNC(=O)CC[C@H](NC(=O)c1ccc(CCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C64H105N8O15P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-56(74)84-48-53(87-57(75)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)49-86-88(81,82)85-46-44-67-64(80)83-45-43-66-55(73)42-41-54(62(78)79)70-60(76)51-38-35-50(36-39-51)37-40-52-47-68-59-58(69-52)61(77)72-63(65)71-59/h35-36,38-39,47,53-54H,3-34,37,40-46,48-49H2,1-2H3,(H,66,73)(H,67,80)(H,70,76)(H,78,79)(H,81,82)(H3,65,68,71,72,77)/t53?,54-/m0/s1
InChIKeyJMYAFHUXFXDDFZ-IRYQEYNCSA-N
XLogP12.00
TPSA339.74 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds54
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001257.56
LogP ≤ 512.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

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 (2S)-2-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoyl]amino]-5-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic 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

(2S)-2-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoyl]amino]-5-[2-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid
CID 159324824
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid
CID 172871759
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[3-[2-[2-[3-[[2-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid
CID 136929666
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[ethoxy(hydroxy)phosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid
CID 135991535
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-(2-methoxyethoxy)ethylamino]-5-oxopentanoic acid
CID 136614430
[(2R)-3-[hydroxy-[2-[2-(3-sulfanylpropanoylamino)ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate;methane
CID 172872940
[3-[hydroxy-[2-(2-methoxyethoxycarbonylamino)ethoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate;methane
CID 172875062
[(2R)-2-dodecanoyloxy-3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxypropyl] dodecanoate
CID 101034815
5-[2-[2-(1-amino-2-ethoxyethoxy)ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
CID 136930541
[(2R)-3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 102123755
4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]-N-propylbenzamide;bis(carbon dioxide)
CID 160888708
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-5-oxopentanoic acid
CID 164577532

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoyl]amino]-5-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoyl]amino]-5-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid (CID 159771590) is (2S)-2-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoyl]amino]-5-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoyl]amino]-5-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoyl]amino]-5-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid is CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)OCCNC(=O)CC[C@H](NC(=O)c1ccc(CCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of (2S)-2-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoyl]amino]-5-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid?
The InChIKey is JMYAFHUXFXDDFZ-IRYQEYNCSA-N. The full InChI is InChI=1S/C64H105N8O15P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-56(74)84-48-53(87-57(75)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)49-86-88(81,82)85-46-44-67-64(80)83-45-43-66-55(73)42-41-54(62(78)79)70-60(76)51-38-35-50(36-39-51)37-40-52-47-68-59-58(69-52)61(77)72-63(65)71-59/h35-36,38-39,47,53-54H,3-34,37,40-46,48-49H2,1-2H3,(H,66,73)(H,67,80)(H,70,76)(H,78,79)(H,81,82)(H3,65,68,71,72,77)/t53?,54-/m0/s1.
What are the key properties of (2S)-2-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoyl]amino]-5-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid?
(2S)-2-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoyl]amino]-5-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid has a molecular weight of 1257.56 g/mol, XLogP of 12.00, 54 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoyl]amino]-5-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 159771590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).