oxo-[1-oxo-1-[(2S)-pyrrolidine-2-carbonyl]oxy-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]oxy-[2-(phenylmethoxycarbonylamino)hexoxy]phosphanium

C27H38F3N3O9P+ — CID 88617889

About oxo-[1-oxo-1-[(2S)-pyrrolidine-2-carbonyl]oxy-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]oxy-[2-(phenylmethoxycarbonylamino)hexoxy]phosphanium

oxo-[1-oxo-1-[(2S)-pyrrolidine-2-carbonyl]oxy-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]oxy-[2-(phenylmethoxycarbonylamino)hexoxy]phosphanium (PubChem CID 88617889) has the molecular formula C27H38F3N3O9P+ and a molecular weight of 636.58 g/mol. Its IUPAC name is oxo-[1-oxo-1-[(2S)-pyrrolidine-2-carbonyl]oxy-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]oxy-[2-(phenylmethoxycarbonylamino)hexoxy]phosphanium.

Molecular Properties

• Compound Name: oxo-[1-oxo-1-[(2S)-pyrrolidine-2-carbonyl]oxy-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]oxy-[2-(phenylmethoxycarbonylamino)hexoxy]phosphanium
• PubChem CID: 88617889
• Molecular Formula: C27H38F3N3O9P+
• Molecular Weight: 636.58 g/mol
• Exact Mass: 636.23
• IUPAC Name: oxo-[1-oxo-1-[(2S)-pyrrolidine-2-carbonyl]oxy-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]oxy-[2-(phenylmethoxycarbonylamino)hexoxy]phosphanium
• SMILES: CCCCC(CO[P+](=O)OC(CCCCNC(=O)C(F)(F)F)C(=O)OC(=O)[C@@H]1CCCN1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C27H37F3N3O9P/c1-2-3-12-20(33-26(37)39-17-19-10-5-4-6-11-19)18-40-43(38)42-22(14-7-8-15-32-25(36)27(28,29)30)24(35)41-23(34)21-13-9-16-31-21/h4-6,10-11,20-22,31H,2-3,7-9,12-18H2,1H3,(H-,32,33,36,37)/p+1/t20?,21-,22?/m0/s1
• InChIKey: HZVLYXUBECJTKR-ORFBVSJDSA-O
• XLogP: 4.20
• TPSA: 158.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.58
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of oxo-[1-oxo-1-[(2S)-pyrrolidine-2-carbonyl]oxy-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]oxy-[2-(phenylmethoxycarbonylamino)hexoxy]phosphanium?

The IUPAC name of oxo-[1-oxo-1-[(2S)-pyrrolidine-2-carbonyl]oxy-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]oxy-[2-(phenylmethoxycarbonylamino)hexoxy]phosphanium (CID 88617889) is oxo-[1-oxo-1-[(2S)-pyrrolidine-2-carbonyl]oxy-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]oxy-[2-(phenylmethoxycarbonylamino)hexoxy]phosphanium.

What is the SMILES notation for oxo-[1-oxo-1-[(2S)-pyrrolidine-2-carbonyl]oxy-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]oxy-[2-(phenylmethoxycarbonylamino)hexoxy]phosphanium?

The canonical SMILES for oxo-[1-oxo-1-[(2S)-pyrrolidine-2-carbonyl]oxy-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]oxy-[2-(phenylmethoxycarbonylamino)hexoxy]phosphanium is CCCCC(CO[P+](=O)OC(CCCCNC(=O)C(F)(F)F)C(=O)OC(=O)[C@@H]1CCCN1)NC(=O)OCc1ccccc1.

What is the InChIKey of oxo-[1-oxo-1-[(2S)-pyrrolidine-2-carbonyl]oxy-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]oxy-[2-(phenylmethoxycarbonylamino)hexoxy]phosphanium?

The InChIKey is HZVLYXUBECJTKR-ORFBVSJDSA-O. The full InChI is InChI=1S/C27H37F3N3O9P/c1-2-3-12-20(33-26(37)39-17-19-10-5-4-6-11-19)18-40-43(38)42-22(14-7-8-15-32-25(36)27(28,29)30)24(35)41-23(34)21-13-9-16-31-21/h4-6,10-11,20-22,31H,2-3,7-9,12-18H2,1H3,(H-,32,33,36,37)/p+1/t20?,21-,22?/m0/s1.

What are the key properties of oxo-[1-oxo-1-[(2S)-pyrrolidine-2-carbonyl]oxy-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]oxy-[2-(phenylmethoxycarbonylamino)hexoxy]phosphanium?

oxo-[1-oxo-1-[(2S)-pyrrolidine-2-carbonyl]oxy-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]oxy-[2-(phenylmethoxycarbonylamino)hexoxy]phosphanium has a molecular weight of 636.58 g/mol, XLogP of 4.20, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for oxo-[1-oxo-1-[(2S)-pyrrolidine-2-carbonyl]oxy-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]oxy-[2-(phenylmethoxycarbonylamino)hexoxy]phosphanium is sourced from PubChem (CID 88617889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).