N-[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]hexadecanamide

C25H50NO6PS — CID 168847371

IUPACN-[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H]1C[C@H](COC)C(OP(O)(=S)OC)[C@@H]1OC
InChIInChI=1S/C25H50NO6PS/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)26-22-19-21(20-29-2)24(25(22)30-3)32-33(28,34)31-4/h21-22,24-25H,5-20H2,1-4H3,(H,26,27)(H,28,34)/t21-,22-,24?,25-,33?/m1/s1
InChIKeyHVTKMRARRVHKQV-IJONJAEZSA-N
MW523.72 g/mol
LogP5.88
Rot. Bonds21

About N-[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]hexadecanamide

N-[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]hexadecanamide (PubChem CID 168847371) has the molecular formula C25H50NO6PS and a molecular weight of 523.72 g/mol. Its IUPAC name is N-[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]hexadecanamide.

Molecular Properties

Compound NameN-[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]hexadecanamide
PubChem CID168847371
Molecular FormulaC25H50NO6PS
Molecular Weight523.72 g/mol
Exact Mass523.31
IUPAC NameN-[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H]1C[C@H](COC)C(OP(O)(=S)OC)[C@@H]1OC
InChIInChI=1S/C25H50NO6PS/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)26-22-19-21(20-29-2)24(25(22)30-3)32-33(28,34)31-4/h21-22,24-25H,5-20H2,1-4H3,(H,26,27)(H,28,34)/t21-,22-,24?,25-,33?/m1/s1
InChIKeyHVTKMRARRVHKQV-IJONJAEZSA-N
XLogP5.88
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.72
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]hexadecanamide with MolForge

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Related Compounds

benzyl [(1R,3R,4R)-4-(hexadecanoylamino)-2-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxycyclopentyl]methyl carbonate
CID 174088316
N-[(1S,3S,4R)-3-hydroxy-2-methoxy-4-(methoxymethyl)cyclopentyl]hexadecanamide;yttrium
CID 168847524
3-(2,5-dioxopyrrol-1-yl)-N-[(1R,3S,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]propanamide
CID 168847396
N-[(1S,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]ethanethioamide
CID 174088307
1-[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]-3-methylthiourea
CID 174088302
benzyl [(1R,2S,4S)-4-(hexadecanethioylamino)-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl carbonate
CID 174088361
trans-methyl (1S,2S)-2-(dodecanoylamino)cyclobutane-1-carboxylate
CID 177480938
N-[(1R,2R)-2-aminocyclohexyl]nonanamide
CID 103805764
N-[(1R,2R)-2-aminocyclohexyl]decanamide
CID 103805740
N-[2-(dodecanoylamino)cyclohexyl]dodecanamide
CID 10299379
N-[2-(hydroxymethyl)cyclopentyl]nonanamide
CID 103774038
N-(3-methylcyclopentyl)dodecanamide
CID 114549665

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]hexadecanamide?
The IUPAC name of N-[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]hexadecanamide (CID 168847371) is N-[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]hexadecanamide.
What is the SMILES notation for N-[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]hexadecanamide?
The canonical SMILES for N-[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)N[C@@H]1C[C@H](COC)C(OP(O)(=S)OC)[C@@H]1OC.
What is the InChIKey of N-[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]hexadecanamide?
The InChIKey is HVTKMRARRVHKQV-IJONJAEZSA-N. The full InChI is InChI=1S/C25H50NO6PS/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)26-22-19-21(20-29-2)24(25(22)30-3)32-33(28,34)31-4/h21-22,24-25H,5-20H2,1-4H3,(H,26,27)(H,28,34)/t21-,22-,24?,25-,33?/m1/s1.
What are the key properties of N-[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]hexadecanamide?
N-[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]hexadecanamide has a molecular weight of 523.72 g/mol, XLogP of 5.88, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]hexadecanamide is sourced from PubChem (CID 168847371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).