N-[3-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]propyl]hexadecanamide

C58H84N5O9P — CID 169008172

IUPACN-[3-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]propyl]hexadecanamide
SMILES[C-]#[N+]CCOP(O[C@@H]1C(CCCNC(=O)CCCCCCCCCCCCCCC)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)N(C(C)C)C(C)C
InChIInChI=1S/C58H84N5O9P/c1-9-10-11-12-13-14-15-16-17-18-19-20-24-29-53(64)60-39-25-28-51-55(72-73(70-42-40-59-6)63(44(2)3)45(4)5)52(71-56(51)62-41-38-54(65)61-57(62)66)43-69-58(46-26-22-21-23-27-46,47-30-34-49(67-7)35-31-47)48-32-36-50(68-8)37-33-48/h21-23,26-27,30-38,41,44-45,51-52,55-56H,9-20,24-25,28-29,39-40,42-43H2,1-5,7-8H3,(H,60,64)(H,61,65,66)/t51?,52-,55-,56-,73?/m1/s1
InChIKeyRONNBPFQXSISSR-ZTCHJWDHSA-N
MW1026.31 g/mol
LogP12.12
Rot. Bonds35

About N-[3-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]propyl]hexadecanamide

N-[3-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]propyl]hexadecanamide (PubChem CID 169008172) has the molecular formula C58H84N5O9P and a molecular weight of 1026.31 g/mol. Its IUPAC name is N-[3-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]propyl]hexadecanamide.

Molecular Properties

Compound NameN-[3-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]propyl]hexadecanamide
PubChem CID169008172
Molecular FormulaC58H84N5O9P
Molecular Weight1026.31 g/mol
Exact Mass1025.60
IUPAC NameN-[3-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]propyl]hexadecanamide
SMILES[C-]#[N+]CCOP(O[C@@H]1C(CCCNC(=O)CCCCCCCCCCCCCCC)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)N(C(C)C)C(C)C
InChIInChI=1S/C58H84N5O9P/c1-9-10-11-12-13-14-15-16-17-18-19-20-24-29-53(64)60-39-25-28-51-55(72-73(70-42-40-59-6)63(44(2)3)45(4)5)52(71-56(51)62-41-38-54(65)61-57(62)66)43-69-58(46-26-22-21-23-27-46,47-30-34-49(67-7)35-31-47)48-32-36-50(68-8)37-33-48/h21-23,26-27,30-38,41,44-45,51-52,55-56H,9-20,24-25,28-29,39-40,42-43H2,1-5,7-8H3,(H,60,64)(H,61,65,66)/t51?,52-,55-,56-,73?/m1/s1
InChIKeyRONNBPFQXSISSR-ZTCHJWDHSA-N
XLogP12.12
TPSA146.94 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds35
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001026.31
LogP ≤ 512.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze N-[3-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]propyl]hexadecanamide with MolForge

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Related Compounds

N-[6-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyhexyl]octadecanamide
CID 169069367
N-[(E)-7-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]hept-5-enyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynamide
CID 169008161
N-[3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propyl]-2,2,2-trifluoroacetamide
CID 169008134
(Z)-N-[6-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyhexyl]octadec-9-enamide
CID 169069426
CID 169008170
CID 169008170
CID 169008090
CID 169008090
1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 56945573
4-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid
CID 10509756
[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(octylcarbamoyloxy)oxolan-3-yl] N-octylcarbamate
CID 50917565
3-[[(2S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 118481712
3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 174090285
3-[[(2R,3R,4R,5R)-2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hexadecoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 170347688

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]propyl]hexadecanamide?
The IUPAC name of N-[3-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]propyl]hexadecanamide (CID 169008172) is N-[3-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]propyl]hexadecanamide.
What is the SMILES notation for N-[3-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]propyl]hexadecanamide?
The canonical SMILES for N-[3-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]propyl]hexadecanamide is [C-]#[N+]CCOP(O[C@@H]1C(CCCNC(=O)CCCCCCCCCCCCCCC)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)N(C(C)C)C(C)C.
What is the InChIKey of N-[3-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]propyl]hexadecanamide?
The InChIKey is RONNBPFQXSISSR-ZTCHJWDHSA-N. The full InChI is InChI=1S/C58H84N5O9P/c1-9-10-11-12-13-14-15-16-17-18-19-20-24-29-53(64)60-39-25-28-51-55(72-73(70-42-40-59-6)63(44(2)3)45(4)5)52(71-56(51)62-41-38-54(65)61-57(62)66)43-69-58(46-26-22-21-23-27-46,47-30-34-49(67-7)35-31-47)48-32-36-50(68-8)37-33-48/h21-23,26-27,30-38,41,44-45,51-52,55-56H,9-20,24-25,28-29,39-40,42-43H2,1-5,7-8H3,(H,60,64)(H,61,65,66)/t51?,52-,55-,56-,73?/m1/s1.
What are the key properties of N-[3-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]propyl]hexadecanamide?
N-[3-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]propyl]hexadecanamide has a molecular weight of 1026.31 g/mol, XLogP of 12.12, 35 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]propyl]hexadecanamide is sourced from PubChem (CID 169008172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).