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

C22H41N3O11P2S2-2 — CID 58275743

IUPAC[(3R)-1-(6-aminohexanoyl)-5-[[2-hydroxyethoxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] [(4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methyl 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)/p-2/t17?,18?,19-,20-,38?/m1/s1
InChIKeyQPMMWRFXIFPPOJ-PGQNYBILSA-L
MW649.66 g/mol
LogP-0.74
Rot. Bonds19

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

[(3R)-1-(6-aminohexanoyl)-5-[[2-hydroxyethoxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] [(4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methyl phosphate (PubChem CID 58275743) has the molecular formula C22H41N3O11P2S2-2 and a molecular weight of 649.66 g/mol. Its IUPAC name is [(3R)-1-(6-aminohexanoyl)-5-[[2-hydroxyethoxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] [(4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methyl phosphate.

Molecular Properties

Compound Name[(3R)-1-(6-aminohexanoyl)-5-[[2-hydroxyethoxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] [(4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methyl phosphate
PubChem CID58275743
Molecular FormulaC22H41N3O11P2S2-2
Molecular Weight649.66 g/mol
Exact Mass649.17
IUPAC Name[(3R)-1-(6-aminohexanoyl)-5-[[2-hydroxyethoxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] [(4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methyl 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)/p-2/t17?,18?,19-,20-,38?/m1/s1
InChIKeyQPMMWRFXIFPPOJ-PGQNYBILSA-L
XLogP-0.74
TPSA207.21 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.66
LogP ≤ 5-0.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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-[[2-hydroxyethoxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] [(4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methyl phosphate?
The IUPAC name of [(3R)-1-(6-aminohexanoyl)-5-[[2-hydroxyethoxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] [(4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methyl phosphate (CID 58275743) is [(3R)-1-(6-aminohexanoyl)-5-[[2-hydroxyethoxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] [(4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methyl phosphate.
What is the SMILES notation for [(3R)-1-(6-aminohexanoyl)-5-[[2-hydroxyethoxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] [(4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methyl phosphate?
The canonical SMILES for [(3R)-1-(6-aminohexanoyl)-5-[[2-hydroxyethoxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] [(4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methyl 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-[[2-hydroxyethoxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] [(4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methyl phosphate?
The InChIKey is QPMMWRFXIFPPOJ-PGQNYBILSA-L. 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)/p-2/t17?,18?,19-,20-,38?/m1/s1.
What are the key properties of [(3R)-1-(6-aminohexanoyl)-5-[[2-hydroxyethoxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] [(4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methyl phosphate?
[(3R)-1-(6-aminohexanoyl)-5-[[2-hydroxyethoxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] [(4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methyl phosphate has a molecular weight of 649.66 g/mol, XLogP of -0.74, 19 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(6-aminohexanoyl)-5-[[2-hydroxyethoxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-3-yl] [(4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methyl phosphate is sourced from PubChem (CID 58275743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).