tris([(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate);phosphate

C75H96N9O19P — CID 160933824

About tris([(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate);phosphate

tris([(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate);phosphate (PubChem CID 160933824) has the molecular formula C75H96N9O19P and a molecular weight of 1458.61 g/mol. Its IUPAC name is tris([(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate);phosphate.

Molecular Properties

• Compound Name: tris([(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate);phosphate
• PubChem CID: 160933824
• Molecular Formula: C75H96N9O19P
• Molecular Weight: 1458.61 g/mol
• Exact Mass: 1457.66
• IUPAC Name: tris([(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate);phosphate
• SMILES: O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)[C@](O)(c1ccccc1)C1CCCC1)C2)Nc1ccon1.O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)[C@](O)(c1ccccc1)C1CCCC1)C2)Nc1ccon1.O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)[C@](O)(c1ccccc1)C1CCCC1)C2)Nc1ccon1.O=P([O-])([O-])[O-]
• InChI: InChI=1S/3C25H31N3O5.H3O4P/c3*29-23(26-22-12-15-32-27-22)17-28-13-10-18(11-14-28)21(16-28)33-24(30)25(31,20-8-4-5-9-20)19-6-2-1-3-7-19;1-5(2,3)4/h3*1-3,6-7,12,15,18,20-21,31H,4-5,8-11,13-14,16-17H2;(H3,1,2,3,4)/t3*18?,21-,25-,28?;/m000./s1
• InChIKey: STPQCBHHMUZNCU-MQFOPRTBSA-N
• XLogP: 5.71
• TPSA: 391.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1458.61
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris([(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate);phosphate?

The IUPAC name of tris([(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate);phosphate (CID 160933824) is tris([(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate);phosphate.

What is the SMILES notation for tris([(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate);phosphate?

The canonical SMILES for tris([(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate);phosphate is O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)[C@](O)(c1ccccc1)C1CCCC1)C2)Nc1ccon1.O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)[C@](O)(c1ccccc1)C1CCCC1)C2)Nc1ccon1.O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)[C@](O)(c1ccccc1)C1CCCC1)C2)Nc1ccon1.O=P([O-])([O-])[O-].

What is the InChIKey of tris([(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate);phosphate?

The InChIKey is STPQCBHHMUZNCU-MQFOPRTBSA-N. The full InChI is InChI=1S/3C25H31N3O5.H3O4P/c3*29-23(26-22-12-15-32-27-22)17-28-13-10-18(11-14-28)21(16-28)33-24(30)25(31,20-8-4-5-9-20)19-6-2-1-3-7-19;1-5(2,3)4/h3*1-3,6-7,12,15,18,20-21,31H,4-5,8-11,13-14,16-17H2;(H3,1,2,3,4)/t3*18?,21-,25-,28?;/m000./s1.

What are the key properties of tris([(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate);phosphate?

tris([(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate);phosphate has a molecular weight of 1458.61 g/mol, XLogP of 5.71, 21 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tris([(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate);phosphate is sourced from PubChem (CID 160933824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).