[(3S)-oxolan-3-yl] (4S,5R)-5-[[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-benzyl-2-oxo-1,3,2-oxazaphospholidin-2-ium-3-carboxylate;[(3S)-oxolan-3-yl] (4S,5R)-4-benzyl-5-[[2-methylpropyl-(4-nitrophenyl)sulfonylamino]methyl]-2-oxo-1,3,2-oxazaphospholidin-2-ium-3-carboxylate

C50H64N6O16P2S2+2 — CID 157126216

IUPAC[(3S)-oxolan-3-yl] (4S,5R)-5-[[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-benzyl-2-oxo-1,3,2-oxazaphospholidin-2-ium-3-carboxylate;[(3S)-oxolan-3-yl] (4S,5R)-4-benzyl-5-[[2-methylpropyl-(4-nitrophenyl)sulfonylamino]methyl]-2-oxo-1,3,2-oxazaphospholidin-2-ium-3-carboxylate
SMILESCC(C)CN(C[C@H]1O[P+](=O)N(C(=O)O[C@H]2CCOC2)[C@H]1Cc1ccccc1)S(=O)(=O)c1ccc(N)cc1.CC(C)CN(C[C@H]1O[P+](=O)N(C(=O)O[C@H]2CCOC2)[C@H]1Cc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H31N3O9PS.C25H33N3O7PS/c1-18(2)15-26(39(33,34)22-10-8-20(9-11-22)28(30)31)16-24-23(14-19-6-4-3-5-7-19)27(38(32)37-24)25(29)36-21-12-13-35-17-21;1-18(2)15-27(37(31,32)22-10-8-20(26)9-11-22)16-24-23(14-19-6-4-3-5-7-19)28(36(30)35-24)25(29)34-21-12-13-33-17-21/h3-11,18,21,23-24H,12-17H2,1-2H3;3-11,18,21,23-24H,12-17,26H2,1-2H3/q2*+1/t2*21-,23-,24+/m00/s1
InChIKeyRYKYBMWCYJPRQS-YJJOYIBJSA-N
MW1131.17 g/mol
LogP7.95
Rot. Bonds19

About [(3S)-oxolan-3-yl] (4S,5R)-5-[[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-benzyl-2-oxo-1,3,2-oxazaphospholidin-2-ium-3-carboxylate;[(3S)-oxolan-3-yl] (4S,5R)-4-benzyl-5-[[2-methylpropyl-(4-nitrophenyl)sulfonylamino]methyl]-2-oxo-1,3,2-oxazaphospholidin-2-ium-3-carboxylate

[(3S)-oxolan-3-yl] (4S,5R)-5-[[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-benzyl-2-oxo-1,3,2-oxazaphospholidin-2-ium-3-carboxylate;[(3S)-oxolan-3-yl] (4S,5R)-4-benzyl-5-[[2-methylpropyl-(4-nitrophenyl)sulfonylamino]methyl]-2-oxo-1,3,2-oxazaphospholidin-2-ium-3-carboxylate (PubChem CID 157126216) has the molecular formula C50H64N6O16P2S2+2 and a molecular weight of 1131.17 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] (4S,5R)-5-[[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-benzyl-2-oxo-1,3,2-oxazaphospholidin-2-ium-3-carboxylate;[(3S)-oxolan-3-yl] (4S,5R)-4-benzyl-5-[[2-methylpropyl-(4-nitrophenyl)sulfonylamino]methyl]-2-oxo-1,3,2-oxazaphospholidin-2-ium-3-carboxylate.

Molecular Properties

Compound Name[(3S)-oxolan-3-yl] (4S,5R)-5-[[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-benzyl-2-oxo-1,3,2-oxazaphospholidin-2-ium-3-carboxylate;[(3S)-oxolan-3-yl] (4S,5R)-4-benzyl-5-[[2-methylpropyl-(4-nitrophenyl)sulfonylamino]methyl]-2-oxo-1,3,2-oxazaphospholidin-2-ium-3-carboxylate
PubChem CID157126216
Molecular FormulaC50H64N6O16P2S2+2
Molecular Weight1131.17 g/mol
Exact Mass1130.33
IUPAC Name[(3S)-oxolan-3-yl] (4S,5R)-5-[[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-benzyl-2-oxo-1,3,2-oxazaphospholidin-2-ium-3-carboxylate;[(3S)-oxolan-3-yl] (4S,5R)-4-benzyl-5-[[2-methylpropyl-(4-nitrophenyl)sulfonylamino]methyl]-2-oxo-1,3,2-oxazaphospholidin-2-ium-3-carboxylate
SMILESCC(C)CN(C[C@H]1O[P+](=O)N(C(=O)O[C@H]2CCOC2)[C@H]1Cc1ccccc1)S(=O)(=O)c1ccc(N)cc1.CC(C)CN(C[C@H]1O[P+](=O)N(C(=O)O[C@H]2CCOC2)[C@H]1Cc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H31N3O9PS.C25H33N3O7PS/c1-18(2)15-26(39(33,34)22-10-8-20(9-11-22)28(30)31)16-24-23(14-19-6-4-3-5-7-19)27(38(32)37-24)25(29)36-21-12-13-35-17-21;1-18(2)15-27(37(31,32)22-10-8-20(26)9-11-22)16-24-23(14-19-6-4-3-5-7-19)28(36(30)35-24)25(29)34-21-12-13-33-17-21/h3-11,18,21,23-24H,12-17H2,1-2H3;3-11,18,21,23-24H,12-17,26H2,1-2H3/q2*+1/t2*21-,23-,24+/m00/s1
InChIKeyRYKYBMWCYJPRQS-YJJOYIBJSA-N
XLogP7.95
TPSA274.06 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001131.17
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(3S)-oxolan-3-yl] (4S,5R)-5-[[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-benzyl-2-oxo-1,3,2-oxazaphospholidin-2-ium-3-carboxylate;[(3S)-oxolan-3-yl] (4S,5R)-4-benzyl-5-[[2-methylpropyl-(4-nitrophenyl)sulfonylamino]methyl]-2-oxo-1,3,2-oxazaphospholidin-2-ium-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-oxolan-3-yl] (4S,5R)-5-[[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-benzyl-2-oxo-1,3,2-oxazaphospholidin-2-ium-3-carboxylate;[(3S)-oxolan-3-yl] (4S,5R)-4-benzyl-5-[[2-methylpropyl-(4-nitrophenyl)sulfonylamino]methyl]-2-oxo-1,3,2-oxazaphospholidin-2-ium-3-carboxylate?
The IUPAC name of [(3S)-oxolan-3-yl] (4S,5R)-5-[[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-benzyl-2-oxo-1,3,2-oxazaphospholidin-2-ium-3-carboxylate;[(3S)-oxolan-3-yl] (4S,5R)-4-benzyl-5-[[2-methylpropyl-(4-nitrophenyl)sulfonylamino]methyl]-2-oxo-1,3,2-oxazaphospholidin-2-ium-3-carboxylate (CID 157126216) is [(3S)-oxolan-3-yl] (4S,5R)-5-[[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-benzyl-2-oxo-1,3,2-oxazaphospholidin-2-ium-3-carboxylate;[(3S)-oxolan-3-yl] (4S,5R)-4-benzyl-5-[[2-methylpropyl-(4-nitrophenyl)sulfonylamino]methyl]-2-oxo-1,3,2-oxazaphospholidin-2-ium-3-carboxylate.
What is the SMILES notation for [(3S)-oxolan-3-yl] (4S,5R)-5-[[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-benzyl-2-oxo-1,3,2-oxazaphospholidin-2-ium-3-carboxylate;[(3S)-oxolan-3-yl] (4S,5R)-4-benzyl-5-[[2-methylpropyl-(4-nitrophenyl)sulfonylamino]methyl]-2-oxo-1,3,2-oxazaphospholidin-2-ium-3-carboxylate?
The canonical SMILES for [(3S)-oxolan-3-yl] (4S,5R)-5-[[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-benzyl-2-oxo-1,3,2-oxazaphospholidin-2-ium-3-carboxylate;[(3S)-oxolan-3-yl] (4S,5R)-4-benzyl-5-[[2-methylpropyl-(4-nitrophenyl)sulfonylamino]methyl]-2-oxo-1,3,2-oxazaphospholidin-2-ium-3-carboxylate is CC(C)CN(C[C@H]1O[P+](=O)N(C(=O)O[C@H]2CCOC2)[C@H]1Cc1ccccc1)S(=O)(=O)c1ccc(N)cc1.CC(C)CN(C[C@H]1O[P+](=O)N(C(=O)O[C@H]2CCOC2)[C@H]1Cc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(3S)-oxolan-3-yl] (4S,5R)-5-[[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-benzyl-2-oxo-1,3,2-oxazaphospholidin-2-ium-3-carboxylate;[(3S)-oxolan-3-yl] (4S,5R)-4-benzyl-5-[[2-methylpropyl-(4-nitrophenyl)sulfonylamino]methyl]-2-oxo-1,3,2-oxazaphospholidin-2-ium-3-carboxylate?
The InChIKey is RYKYBMWCYJPRQS-YJJOYIBJSA-N. The full InChI is InChI=1S/C25H31N3O9PS.C25H33N3O7PS/c1-18(2)15-26(39(33,34)22-10-8-20(9-11-22)28(30)31)16-24-23(14-19-6-4-3-5-7-19)27(38(32)37-24)25(29)36-21-12-13-35-17-21;1-18(2)15-27(37(31,32)22-10-8-20(26)9-11-22)16-24-23(14-19-6-4-3-5-7-19)28(36(30)35-24)25(29)34-21-12-13-33-17-21/h3-11,18,21,23-24H,12-17H2,1-2H3;3-11,18,21,23-24H,12-17,26H2,1-2H3/q2*+1/t2*21-,23-,24+/m00/s1.
What are the key properties of [(3S)-oxolan-3-yl] (4S,5R)-5-[[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-benzyl-2-oxo-1,3,2-oxazaphospholidin-2-ium-3-carboxylate;[(3S)-oxolan-3-yl] (4S,5R)-4-benzyl-5-[[2-methylpropyl-(4-nitrophenyl)sulfonylamino]methyl]-2-oxo-1,3,2-oxazaphospholidin-2-ium-3-carboxylate?
[(3S)-oxolan-3-yl] (4S,5R)-5-[[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-benzyl-2-oxo-1,3,2-oxazaphospholidin-2-ium-3-carboxylate;[(3S)-oxolan-3-yl] (4S,5R)-4-benzyl-5-[[2-methylpropyl-(4-nitrophenyl)sulfonylamino]methyl]-2-oxo-1,3,2-oxazaphospholidin-2-ium-3-carboxylate has a molecular weight of 1131.17 g/mol, XLogP of 7.95, 19 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-oxolan-3-yl] (4S,5R)-5-[[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-benzyl-2-oxo-1,3,2-oxazaphospholidin-2-ium-3-carboxylate;[(3S)-oxolan-3-yl] (4S,5R)-4-benzyl-5-[[2-methylpropyl-(4-nitrophenyl)sulfonylamino]methyl]-2-oxo-1,3,2-oxazaphospholidin-2-ium-3-carboxylate is sourced from PubChem (CID 157126216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).