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

C24H48N4O11P2S3 — CID 58275671

IUPAC[(4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R)-1-(6-aminohexanoyl)-5-[[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] hydrogen 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)/t19?,20?,21-,22-,41?/m1/s1
InChIKeyQBPHMFHUVYZFOI-YQDGNSFTSA-N
MW726.81 g/mol
LogP0.93
Rot. Bonds23

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

[(4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R)-1-(6-aminohexanoyl)-5-[[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] hydrogen phosphate (PubChem CID 58275671) has the molecular formula C24H48N4O11P2S3 and a molecular weight of 726.81 g/mol. Its IUPAC name is [(4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R)-1-(6-aminohexanoyl)-5-[[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] hydrogen phosphate.

Molecular Properties

Compound Name[(4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R)-1-(6-aminohexanoyl)-5-[[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] hydrogen phosphate
PubChem CID58275671
Molecular FormulaC24H48N4O11P2S3
Molecular Weight726.81 g/mol
Exact Mass726.20
IUPAC Name[(4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R)-1-(6-aminohexanoyl)-5-[[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] hydrogen 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)/t19?,20?,21-,22-,41?/m1/s1
InChIKeyQBPHMFHUVYZFOI-YQDGNSFTSA-N
XLogP0.93
TPSA227.57 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.81
LogP ≤ 50.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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-[[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] hydrogen phosphate?
The IUPAC name of [(4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R)-1-(6-aminohexanoyl)-5-[[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] hydrogen phosphate (CID 58275671) is [(4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R)-1-(6-aminohexanoyl)-5-[[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] hydrogen phosphate.
What is the SMILES notation for [(4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R)-1-(6-aminohexanoyl)-5-[[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] hydrogen phosphate?
The canonical SMILES for [(4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R)-1-(6-aminohexanoyl)-5-[[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] hydrogen 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-[[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] hydrogen phosphate?
The InChIKey is QBPHMFHUVYZFOI-YQDGNSFTSA-N. 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)/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-[[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] hydrogen phosphate?
[(4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(3R)-1-(6-aminohexanoyl)-5-[[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] hydrogen phosphate has a molecular weight of 726.81 g/mol, XLogP of 0.93, 23 rotatable bonds, 6 hydrogen bond donors, and 14 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-[[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] hydrogen phosphate is sourced from PubChem (CID 58275671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).