hydroxy-[(2R,3S)-1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl]oxy-oxophosphanium

C50H66N6O20P2S2+2 — CID 159802881

About hydroxy-[(2R,3S)-1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl]oxy-oxophosphanium

hydroxy-[(2R,3S)-1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl]oxy-oxophosphanium (PubChem CID 159802881) has the molecular formula C50H66N6O20P2S2+2 and a molecular weight of 1197.18 g/mol. Its IUPAC name is hydroxy-[(2R,3S)-1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl]oxy-oxophosphanium.

Molecular Properties

• Compound Name: hydroxy-[(2R,3S)-1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl]oxy-oxophosphanium
• PubChem CID: 159802881
• Molecular Formula: C50H66N6O20P2S2+2
• Molecular Weight: 1197.18 g/mol
• Exact Mass: 1196.32
• IUPAC Name: hydroxy-[(2R,3S)-1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl]oxy-oxophosphanium
• SMILES: CC(C)CN(C[C@@H](O[P+](=O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.CC(C)CN(C[C@@H](O[P+](=O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/2C25H32N3O10PS/c2*1-18(2)15-27(40(34,35)22-10-8-20(9-11-22)28(30)31)16-24(38-39(32)33)23(14-19-6-4-3-5-7-19)26-25(29)37-21-12-13-36-17-21/h2*3-11,18,21,23-24H,12-17H2,1-2H3,(H-,26,29,32,33)/p+2/t2*21-,23-,24+/m00/s1
• InChIKey: BWBMOCGMIWMJIS-YJJOYIBJSA-P
• XLogP: 6.81
• TPSA: 349.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1197.18
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of hydroxy-[(2R,3S)-1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl]oxy-oxophosphanium?

The IUPAC name of hydroxy-[(2R,3S)-1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl]oxy-oxophosphanium (CID 159802881) is hydroxy-[(2R,3S)-1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl]oxy-oxophosphanium.

What is the SMILES notation for hydroxy-[(2R,3S)-1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl]oxy-oxophosphanium?

The canonical SMILES for hydroxy-[(2R,3S)-1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl]oxy-oxophosphanium is CC(C)CN(C[C@@H](O[P+](=O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.CC(C)CN(C[C@@H](O[P+](=O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of hydroxy-[(2R,3S)-1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl]oxy-oxophosphanium?

The InChIKey is BWBMOCGMIWMJIS-YJJOYIBJSA-P. The full InChI is InChI=1S/2C25H32N3O10PS/c2*1-18(2)15-27(40(34,35)22-10-8-20(9-11-22)28(30)31)16-24(38-39(32)33)23(14-19-6-4-3-5-7-19)26-25(29)37-21-12-13-36-17-21/h2*3-11,18,21,23-24H,12-17H2,1-2H3,(H-,26,29,32,33)/p+2/t2*21-,23-,24+/m00/s1.

What are the key properties of hydroxy-[(2R,3S)-1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl]oxy-oxophosphanium?

hydroxy-[(2R,3S)-1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl]oxy-oxophosphanium has a molecular weight of 1197.18 g/mol, XLogP of 6.81, 28 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for hydroxy-[(2R,3S)-1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl]oxy-oxophosphanium is sourced from PubChem (CID 159802881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).