[(4R)-4-[[(2S,4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-1-(6-aminohexanoyl)pyrrolidin-2-yl]methyl pentyl hydrogen phosphate

C27H54N4O11P2S2 — CID 135302687

IUPAC[(4R)-4-[[(2S,4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-1-(6-aminohexanoyl)pyrrolidin-2-yl]methyl pentyl hydrogen phosphate
SMILESCCCCCOP(=O)(O)OCC1C[C@@H](OP(=O)(O)OC[C@@H]2C[C@@H](O)CN2C(=O)CCCSSCCN)CN1C(=O)CCCCCN
InChIInChI=1S/C27H54N4O11P2S2/c1-2-3-7-13-39-43(35,36)40-21-23-17-25(19-31(23)26(33)9-5-4-6-11-28)42-44(37,38)41-20-22-16-24(32)18-30(22)27(34)10-8-14-45-46-15-12-29/h22-25,32H,2-21,28-29H2,1H3,(H,35,36)(H,37,38)/t22-,23?,24+,25+/m0/s1
InChIKeyTWUZLCUIWULGCW-XTVXSOLZSA-N
MW736.83 g/mol
LogP3.01
Rot. Bonds25

About [(4R)-4-[[(2S,4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-1-(6-aminohexanoyl)pyrrolidin-2-yl]methyl pentyl hydrogen phosphate

[(4R)-4-[[(2S,4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-1-(6-aminohexanoyl)pyrrolidin-2-yl]methyl pentyl hydrogen phosphate (PubChem CID 135302687) has the molecular formula C27H54N4O11P2S2 and a molecular weight of 736.83 g/mol. Its IUPAC name is [(4R)-4-[[(2S,4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-1-(6-aminohexanoyl)pyrrolidin-2-yl]methyl pentyl hydrogen phosphate.

Molecular Properties

Compound Name[(4R)-4-[[(2S,4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-1-(6-aminohexanoyl)pyrrolidin-2-yl]methyl pentyl hydrogen phosphate
PubChem CID135302687
Molecular FormulaC27H54N4O11P2S2
Molecular Weight736.83 g/mol
Exact Mass736.27
IUPAC Name[(4R)-4-[[(2S,4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-1-(6-aminohexanoyl)pyrrolidin-2-yl]methyl pentyl hydrogen phosphate
SMILESCCCCCOP(=O)(O)OCC1C[C@@H](OP(=O)(O)OC[C@@H]2C[C@@H](O)CN2C(=O)CCCSSCCN)CN1C(=O)CCCCCN
InChIInChI=1S/C27H54N4O11P2S2/c1-2-3-7-13-39-43(35,36)40-21-23-17-25(19-31(23)26(33)9-5-4-6-11-28)42-44(37,38)41-20-22-16-24(32)18-30(22)27(34)10-8-14-45-46-15-12-29/h22-25,32H,2-21,28-29H2,1H3,(H,35,36)(H,37,38)/t22-,23?,24+,25+/m0/s1
InChIKeyTWUZLCUIWULGCW-XTVXSOLZSA-N
XLogP3.01
TPSA224.41 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.83
LogP ≤ 53.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-4-[[(2S,4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-1-(6-aminohexanoyl)pyrrolidin-2-yl]methyl methyl hydrogen phosphate
CID 90393229
[(2S)-1-(6-aminohexanoyl)-4-[hydroxy-[[(2S,4R)-4-hydroxy-1-pentanoylpyrrolidin-2-yl]methoxy]phosphoryl]oxypyrrolidin-2-yl]methyl methyl hydrogen phosphate
CID 90393267
[(2S)-1-(6-aminohexanoyl)-4-[hydroxy-[[(2S,4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methoxy]phosphoryl]oxypyrrolidin-2-yl]methyl methyl hydrogen phosphate
CID 90393228
[(2S,4R)-1-acetyl-4-hydroxypyrrolidin-2-yl]methyl [(3R,5S)-5-(ethoxymethyl)-1-(4-methylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate
CID 166897396
[(2S,4R)-1-(6-aminohexanoyl)-4-hydroxypyrrolidin-2-yl]methyl ethyl phosphate
CID 140856424
[(4R)-4-hydroxy-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate
CID 158501809
6-amino-1-[(2S,4R)-4-hydroxy-2-[[hydroxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-1-yl]hexan-1-one
CID 172541514
6-aminohexyl hexadecyl hydrogen phosphate
CID 71341995
tert-butyl [(2S,4R)-1-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]-4-[[(2S,4R)-1-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl hydrogen phosphate
CID 157240524
[(2S,4R)-1-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl]-4-[[(2S)-1-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl [(3R,5S)-1-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphate;2-methylpropane
CID 159217394
[(3R,5S)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-5-[[[(3R,5S)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxyphosphoryl]oxymethyl]pyrrolidin-3-yl] [(2S,4R)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-hydroxypyrrolidin-2-yl]methyl hydrogen phosphate
CID 167591760
1-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]hexadecan-1-one
CID 170241396

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[[(2S,4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-1-(6-aminohexanoyl)pyrrolidin-2-yl]methyl pentyl hydrogen phosphate?
The IUPAC name of [(4R)-4-[[(2S,4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-1-(6-aminohexanoyl)pyrrolidin-2-yl]methyl pentyl hydrogen phosphate (CID 135302687) is [(4R)-4-[[(2S,4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-1-(6-aminohexanoyl)pyrrolidin-2-yl]methyl pentyl hydrogen phosphate.
What is the SMILES notation for [(4R)-4-[[(2S,4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-1-(6-aminohexanoyl)pyrrolidin-2-yl]methyl pentyl hydrogen phosphate?
The canonical SMILES for [(4R)-4-[[(2S,4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-1-(6-aminohexanoyl)pyrrolidin-2-yl]methyl pentyl hydrogen phosphate is CCCCCOP(=O)(O)OCC1C[C@@H](OP(=O)(O)OC[C@@H]2C[C@@H](O)CN2C(=O)CCCSSCCN)CN1C(=O)CCCCCN.
What is the InChIKey of [(4R)-4-[[(2S,4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-1-(6-aminohexanoyl)pyrrolidin-2-yl]methyl pentyl hydrogen phosphate?
The InChIKey is TWUZLCUIWULGCW-XTVXSOLZSA-N. The full InChI is InChI=1S/C27H54N4O11P2S2/c1-2-3-7-13-39-43(35,36)40-21-23-17-25(19-31(23)26(33)9-5-4-6-11-28)42-44(37,38)41-20-22-16-24(32)18-30(22)27(34)10-8-14-45-46-15-12-29/h22-25,32H,2-21,28-29H2,1H3,(H,35,36)(H,37,38)/t22-,23?,24+,25+/m0/s1.
What are the key properties of [(4R)-4-[[(2S,4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-1-(6-aminohexanoyl)pyrrolidin-2-yl]methyl pentyl hydrogen phosphate?
[(4R)-4-[[(2S,4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-1-(6-aminohexanoyl)pyrrolidin-2-yl]methyl pentyl hydrogen phosphate has a molecular weight of 736.83 g/mol, XLogP of 3.01, 25 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-[[(2S,4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-1-(6-aminohexanoyl)pyrrolidin-2-yl]methyl pentyl hydrogen phosphate is sourced from PubChem (CID 135302687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).