[(4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R)-1-(6-aminohexanoyl)-5-[[2-hydroxyethoxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] phosphate

C24H46N4O11P2S3-2 — CID 58275670

IUPAC[(4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R)-1-(6-aminohexanoyl)-5-[[2-hydroxyethoxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] phosphate
SMILESNCCCCCC(=O)N1C[C@H](OP(=O)([O-])OCC2C[C@@H](O)CN2C(=O)CCCSSCCN)CC1COP([O-])(=S)OCCO
InChIInChI=1S/C24H48N4O11P2S3/c25-7-3-1-2-5-23(31)28-16-22(14-20(28)18-38-41(35,42)36-10-9-29)39-40(33,34)37-17-19-13-21(30)15-27(19)24(32)6-4-11-43-44-12-8-26/h19-22,29-30H,1-18,25-26H2,(H,33,34)(H,35,42)/p-2/t19?,20?,21-,22-,41?/m1/s1
InChIKeyQBPHMFHUVYZFOI-YQDGNSFTSA-L
MW724.80 g/mol
LogP-0.33
Rot. Bonds23

About [(4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R)-1-(6-aminohexanoyl)-5-[[2-hydroxyethoxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] phosphate

[(4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R)-1-(6-aminohexanoyl)-5-[[2-hydroxyethoxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] phosphate (PubChem CID 58275670) has the molecular formula C24H46N4O11P2S3-2 and a molecular weight of 724.80 g/mol. Its IUPAC name is [(4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R)-1-(6-aminohexanoyl)-5-[[2-hydroxyethoxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] phosphate.

Molecular Properties

Compound Name[(4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R)-1-(6-aminohexanoyl)-5-[[2-hydroxyethoxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] phosphate
PubChem CID58275670
Molecular FormulaC24H46N4O11P2S3-2
Molecular Weight724.80 g/mol
Exact Mass724.18
IUPAC Name[(4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R)-1-(6-aminohexanoyl)-5-[[2-hydroxyethoxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] phosphate
SMILESNCCCCCC(=O)N1C[C@H](OP(=O)([O-])OCC2C[C@@H](O)CN2C(=O)CCCSSCCN)CC1COP([O-])(=S)OCCO
InChIInChI=1S/C24H48N4O11P2S3/c25-7-3-1-2-5-23(31)28-16-22(14-20(28)18-38-41(35,42)36-10-9-29)39-40(33,34)37-17-19-13-21(30)15-27(19)24(32)6-4-11-43-44-12-8-26/h19-22,29-30H,1-18,25-26H2,(H,33,34)(H,35,42)/p-2/t19?,20?,21-,22-,41?/m1/s1
InChIKeyQBPHMFHUVYZFOI-YQDGNSFTSA-L
XLogP-0.33
TPSA233.23 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.80
LogP ≤ 5-0.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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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Frequently Asked Questions

What is the IUPAC name of [(4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R)-1-(6-aminohexanoyl)-5-[[2-hydroxyethoxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] phosphate?
The IUPAC name of [(4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R)-1-(6-aminohexanoyl)-5-[[2-hydroxyethoxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] phosphate (CID 58275670) is [(4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R)-1-(6-aminohexanoyl)-5-[[2-hydroxyethoxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] phosphate.
What is the SMILES notation for [(4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R)-1-(6-aminohexanoyl)-5-[[2-hydroxyethoxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] phosphate?
The canonical SMILES for [(4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R)-1-(6-aminohexanoyl)-5-[[2-hydroxyethoxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] phosphate is NCCCCCC(=O)N1C[C@H](OP(=O)([O-])OCC2C[C@@H](O)CN2C(=O)CCCSSCCN)CC1COP([O-])(=S)OCCO.
What is the InChIKey of [(4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R)-1-(6-aminohexanoyl)-5-[[2-hydroxyethoxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] phosphate?
The InChIKey is QBPHMFHUVYZFOI-YQDGNSFTSA-L. The full InChI is InChI=1S/C24H48N4O11P2S3/c25-7-3-1-2-5-23(31)28-16-22(14-20(28)18-38-41(35,42)36-10-9-29)39-40(33,34)37-17-19-13-21(30)15-27(19)24(32)6-4-11-43-44-12-8-26/h19-22,29-30H,1-18,25-26H2,(H,33,34)(H,35,42)/p-2/t19?,20?,21-,22-,41?/m1/s1.
What are the key properties of [(4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R)-1-(6-aminohexanoyl)-5-[[2-hydroxyethoxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] phosphate?
[(4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R)-1-(6-aminohexanoyl)-5-[[2-hydroxyethoxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] phosphate has a molecular weight of 724.80 g/mol, XLogP of -0.33, 23 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R)-1-(6-aminohexanoyl)-5-[[2-hydroxyethoxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] phosphate is sourced from PubChem (CID 58275670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).