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

C22H43N3O11P2S2 — CID 58275744

IUPAC[(3R)-1-(6-aminohexanoyl)-5-[[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] [(4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methyl hydrogen phosphate
SMILESNCCCCCC(=O)N1C[C@H](OP(=O)(O)OCC2C[C@@H](O)CN2C(=O)CCCS)CC1COP(O)(=S)OCCO
InChIInChI=1S/C22H43N3O11P2S2/c23-7-3-1-2-5-21(28)25-14-20(12-18(25)16-35-38(32,40)33-9-8-26)36-37(30,31)34-15-17-11-19(27)13-24(17)22(29)6-4-10-39/h17-20,26-27,39H,1-16,23H2,(H,30,31)(H,32,40)/t17?,18?,19-,20-,38?/m1/s1
InChIKeyQPMMWRFXIFPPOJ-PGQNYBILSA-N
MW651.68 g/mol
LogP0.52
Rot. Bonds19

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

[(3R)-1-(6-aminohexanoyl)-5-[[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] [(4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methyl hydrogen phosphate (PubChem CID 58275744) has the molecular formula C22H43N3O11P2S2 and a molecular weight of 651.68 g/mol. Its IUPAC name is [(3R)-1-(6-aminohexanoyl)-5-[[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] [(4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[(3R)-1-(6-aminohexanoyl)-5-[[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] [(4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methyl hydrogen phosphate
PubChem CID58275744
Molecular FormulaC22H43N3O11P2S2
Molecular Weight651.68 g/mol
Exact Mass651.18
IUPAC Name[(3R)-1-(6-aminohexanoyl)-5-[[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] [(4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methyl hydrogen phosphate
SMILESNCCCCCC(=O)N1C[C@H](OP(=O)(O)OCC2C[C@@H](O)CN2C(=O)CCCS)CC1COP(O)(=S)OCCO
InChIInChI=1S/C22H43N3O11P2S2/c23-7-3-1-2-5-21(28)25-14-20(12-18(25)16-35-38(32,40)33-9-8-26)36-37(30,31)34-15-17-11-19(27)13-24(17)22(29)6-4-10-39/h17-20,26-27,39H,1-16,23H2,(H,30,31)(H,32,40)/t17?,18?,19-,20-,38?/m1/s1
InChIKeyQPMMWRFXIFPPOJ-PGQNYBILSA-N
XLogP0.52
TPSA201.55 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500651.68
LogP ≤ 50.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(6-aminohexanoyl)-5-[[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] [(4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methyl hydrogen phosphate?
The IUPAC name of [(3R)-1-(6-aminohexanoyl)-5-[[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] [(4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methyl hydrogen phosphate (CID 58275744) is [(3R)-1-(6-aminohexanoyl)-5-[[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] [(4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for [(3R)-1-(6-aminohexanoyl)-5-[[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] [(4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methyl hydrogen phosphate?
The canonical SMILES for [(3R)-1-(6-aminohexanoyl)-5-[[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] [(4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methyl hydrogen phosphate is NCCCCCC(=O)N1C[C@H](OP(=O)(O)OCC2C[C@@H](O)CN2C(=O)CCCS)CC1COP(O)(=S)OCCO.
What is the InChIKey of [(3R)-1-(6-aminohexanoyl)-5-[[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] [(4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methyl hydrogen phosphate?
The InChIKey is QPMMWRFXIFPPOJ-PGQNYBILSA-N. The full InChI is InChI=1S/C22H43N3O11P2S2/c23-7-3-1-2-5-21(28)25-14-20(12-18(25)16-35-38(32,40)33-9-8-26)36-37(30,31)34-15-17-11-19(27)13-24(17)22(29)6-4-10-39/h17-20,26-27,39H,1-16,23H2,(H,30,31)(H,32,40)/t17?,18?,19-,20-,38?/m1/s1.
What are the key properties of [(3R)-1-(6-aminohexanoyl)-5-[[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] [(4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methyl hydrogen phosphate?
[(3R)-1-(6-aminohexanoyl)-5-[[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] [(4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methyl hydrogen phosphate has a molecular weight of 651.68 g/mol, XLogP of 0.52, 19 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(6-aminohexanoyl)-5-[[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] [(4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 58275744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).