benzyl [(1R,3R,4R)-4-(hexadecanoylamino)-2-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxycyclopentyl]methyl carbonate

C32H54NO8PS — CID 174088316

IUPACbenzyl [(1R,3R,4R)-4-(hexadecanoylamino)-2-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxycyclopentyl]methyl carbonate
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H]1C[C@H](COC(=O)OCc2ccccc2)C(OP(O)(=S)OC)[C@@H]1OC
InChIInChI=1S/C32H54NO8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-22-29(34)33-28-23-27(30(31(28)37-2)41-42(36,43)38-3)25-40-32(35)39-24-26-20-17-16-18-21-26/h16-18,20-21,27-28,30-31H,4-15,19,22-25H2,1-3H3,(H,33,34)(H,36,43)/t27-,28-,30?,31-,42?/m1/s1
InChIKeyFHROYHAPFHFZMW-QTMDBAHCSA-N
MW643.82 g/mol
LogP7.59
Rot. Bonds23

About benzyl [(1R,3R,4R)-4-(hexadecanoylamino)-2-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxycyclopentyl]methyl carbonate

benzyl [(1R,3R,4R)-4-(hexadecanoylamino)-2-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxycyclopentyl]methyl carbonate (PubChem CID 174088316) has the molecular formula C32H54NO8PS and a molecular weight of 643.82 g/mol. Its IUPAC name is benzyl [(1R,3R,4R)-4-(hexadecanoylamino)-2-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxycyclopentyl]methyl carbonate.

Molecular Properties

Compound Namebenzyl [(1R,3R,4R)-4-(hexadecanoylamino)-2-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxycyclopentyl]methyl carbonate
PubChem CID174088316
Molecular FormulaC32H54NO8PS
Molecular Weight643.82 g/mol
Exact Mass643.33
IUPAC Namebenzyl [(1R,3R,4R)-4-(hexadecanoylamino)-2-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxycyclopentyl]methyl carbonate
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H]1C[C@H](COC(=O)OCc2ccccc2)C(OP(O)(=S)OC)[C@@H]1OC
InChIInChI=1S/C32H54NO8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-22-29(34)33-28-23-27(30(31(28)37-2)41-42(36,43)38-3)25-40-32(35)39-24-26-20-17-16-18-21-26/h16-18,20-21,27-28,30-31H,4-15,19,22-25H2,1-3H3,(H,33,34)(H,36,43)/t27-,28-,30?,31-,42?/m1/s1
InChIKeyFHROYHAPFHFZMW-QTMDBAHCSA-N
XLogP7.59
TPSA112.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.82
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzyl [(1R,2S,4S)-4-(hexadecanethioylamino)-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl carbonate
CID 174088361
N-[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]hexadecanamide
CID 168847371
[(1R,2S,4S)-4-acetamido-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl benzyl carbonate
CID 174088356
benzyl [(1R,3R,4R)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl carbonate
CID 174088321
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,3S,4R)-3-hydroxy-2-methoxy-4-(methoxymethyl)cyclopentyl]hexadecanamide;yttrium
CID 168847524
N-phenylmethoxyhexanamide
CID 60717350
1-[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]-3-methylthiourea
CID 174088302
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[[(1R,2R,4R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-methoxy-4-(phenylmethoxycarbonyloxymethyl)cyclopentyl]carbamoylamino]butoxy]oxan-2-yl]methyl acetate
CID 174088396
benzyl heptadecanoate
CID 522569
trans-methyl (1S,2S)-2-(dodecanoylamino)cyclobutane-1-carboxylate
CID 177480938
benzyl 2-oxodecanoate
CID 18370296

Frequently Asked Questions

What is the IUPAC name of benzyl [(1R,3R,4R)-4-(hexadecanoylamino)-2-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxycyclopentyl]methyl carbonate?
The IUPAC name of benzyl [(1R,3R,4R)-4-(hexadecanoylamino)-2-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxycyclopentyl]methyl carbonate (CID 174088316) is benzyl [(1R,3R,4R)-4-(hexadecanoylamino)-2-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxycyclopentyl]methyl carbonate.
What is the SMILES notation for benzyl [(1R,3R,4R)-4-(hexadecanoylamino)-2-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxycyclopentyl]methyl carbonate?
The canonical SMILES for benzyl [(1R,3R,4R)-4-(hexadecanoylamino)-2-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxycyclopentyl]methyl carbonate is CCCCCCCCCCCCCCCC(=O)N[C@@H]1C[C@H](COC(=O)OCc2ccccc2)C(OP(O)(=S)OC)[C@@H]1OC.
What is the InChIKey of benzyl [(1R,3R,4R)-4-(hexadecanoylamino)-2-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxycyclopentyl]methyl carbonate?
The InChIKey is FHROYHAPFHFZMW-QTMDBAHCSA-N. The full InChI is InChI=1S/C32H54NO8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-22-29(34)33-28-23-27(30(31(28)37-2)41-42(36,43)38-3)25-40-32(35)39-24-26-20-17-16-18-21-26/h16-18,20-21,27-28,30-31H,4-15,19,22-25H2,1-3H3,(H,33,34)(H,36,43)/t27-,28-,30?,31-,42?/m1/s1.
What are the key properties of benzyl [(1R,3R,4R)-4-(hexadecanoylamino)-2-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxycyclopentyl]methyl carbonate?
benzyl [(1R,3R,4R)-4-(hexadecanoylamino)-2-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxycyclopentyl]methyl carbonate has a molecular weight of 643.82 g/mol, XLogP of 7.59, 23 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [(1R,3R,4R)-4-(hexadecanoylamino)-2-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxycyclopentyl]methyl carbonate is sourced from PubChem (CID 174088316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).