deuterioethane;methanol;[1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] (2S)-2-amino-2-phenylacetate;[1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] (2S)-2-phenylbutanoate;2,2,2-trifluoroacetic acid;tritiomethane

C64H96F3N5O15 — CID 172954441

About deuterioethane;methanol;[1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] (2S)-2-amino-2-phenylacetate;[1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] (2S)-2-phenylbutanoate;2,2,2-trifluoroacetic acid;tritiomethane

deuterioethane;methanol;[1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] (2S)-2-amino-2-phenylacetate;[1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] (2S)-2-phenylbutanoate;2,2,2-trifluoroacetic acid;tritiomethane (PubChem CID 172954441) has the molecular formula C64H96F3N5O15 and a molecular weight of 1235.50 g/mol. Its IUPAC name is deuterioethane;methanol;[1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] (2S)-2-amino-2-phenylacetate;[1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] (2S)-2-phenylbutanoate;2,2,2-trifluoroacetic acid;tritiomethane.

Molecular Properties

• Compound Name: deuterioethane;methanol;[1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] (2S)-2-amino-2-phenylacetate;[1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] (2S)-2-phenylbutanoate;2,2,2-trifluoroacetic acid;tritiomethane
• PubChem CID: 172954441
• Molecular Formula: C64H96F3N5O15
• Molecular Weight: 1235.50 g/mol
• Exact Mass: 1234.70
• IUPAC Name: deuterioethane;methanol;[1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] (2S)-2-amino-2-phenylacetate;[1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] (2S)-2-phenylbutanoate;2,2,2-trifluoroacetic acid;tritiomethane
• SMILES: CC[C@H](C(=O)OC(OC(=O)NCCO/N=C(\CCCCOC)c1ccc(C)cc1)C(C)C)c1ccccc1.CO.COCCCC/C(=N\OCCNC(=O)OC(OC(=O)[C@@H](N)c1ccccc1)C(C)C)c1ccc(C)cc1.O=C(O)C(F)(F)F.[2H]CC.[3H]C
• InChI: InChI=1S/C30H42N2O6.C28H39N3O6.C2HF3O2.C2H6.CH4O.CH4/c1-6-26(24-12-8-7-9-13-24)28(33)37-29(22(2)3)38-30(34)31-19-21-36-32-27(14-10-11-20-35-5)25-17-15-23(4)16-18-25;1-20(2)27(36-26(32)25(29)23-10-6-5-7-11-23)37-28(33)30-17-19-35-31-24(12-8-9-18-34-4)22-15-13-21(3)14-16-22;3-2(4,5)1(6)7;2*1-2;/h7-9,12-13,15-18,22,26,29H,6,10-11,14,19-21H2,1-5H3,(H,31,34);5-7,10-11,13-16,20,25,27H,8-9,12,17-19,29H2,1-4H3,(H,30,33);(H,6,7);1-2H3;2H,1H3;1H4/b32-27+;31-24+;;;;/t26-,29?;25-,27?;;;;/m00..../s1/i;;;1D;;1T
• InChIKey: ZUJBVALJQSHJFP-SSJADLDBSA-N
• XLogP: 12.37
• TPSA: 274.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 31
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1235.50
LogP ≤ 5	12.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of deuterioethane;methanol;[1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] (2S)-2-amino-2-phenylacetate;[1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] (2S)-2-phenylbutanoate;2,2,2-trifluoroacetic acid;tritiomethane?

The IUPAC name of deuterioethane;methanol;[1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] (2S)-2-amino-2-phenylacetate;[1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] (2S)-2-phenylbutanoate;2,2,2-trifluoroacetic acid;tritiomethane (CID 172954441) is deuterioethane;methanol;[1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] (2S)-2-amino-2-phenylacetate;[1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] (2S)-2-phenylbutanoate;2,2,2-trifluoroacetic acid;tritiomethane.

What is the SMILES notation for deuterioethane;methanol;[1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] (2S)-2-amino-2-phenylacetate;[1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] (2S)-2-phenylbutanoate;2,2,2-trifluoroacetic acid;tritiomethane?

The canonical SMILES for deuterioethane;methanol;[1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] (2S)-2-amino-2-phenylacetate;[1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] (2S)-2-phenylbutanoate;2,2,2-trifluoroacetic acid;tritiomethane is CC[C@H](C(=O)OC(OC(=O)NCCO/N=C(\CCCCOC)c1ccc(C)cc1)C(C)C)c1ccccc1.CO.COCCCC/C(=N\OCCNC(=O)OC(OC(=O)[C@@H](N)c1ccccc1)C(C)C)c1ccc(C)cc1.O=C(O)C(F)(F)F.[2H]CC.[3H]C.

What is the InChIKey of deuterioethane;methanol;[1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] (2S)-2-amino-2-phenylacetate;[1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] (2S)-2-phenylbutanoate;2,2,2-trifluoroacetic acid;tritiomethane?

The InChIKey is ZUJBVALJQSHJFP-SSJADLDBSA-N. The full InChI is InChI=1S/C30H42N2O6.C28H39N3O6.C2HF3O2.C2H6.CH4O.CH4/c1-6-26(24-12-8-7-9-13-24)28(33)37-29(22(2)3)38-30(34)31-19-21-36-32-27(14-10-11-20-35-5)25-17-15-23(4)16-18-25;1-20(2)27(36-26(32)25(29)23-10-6-5-7-11-23)37-28(33)30-17-19-35-31-24(12-8-9-18-34-4)22-15-13-21(3)14-16-22;3-2(4,5)1(6)7;2*1-2;/h7-9,12-13,15-18,22,26,29H,6,10-11,14,19-21H2,1-5H3,(H,31,34);5-7,10-11,13-16,20,25,27H,8-9,12,17-19,29H2,1-4H3,(H,30,33);(H,6,7);1-2H3;2H,1H3;1H4/b32-27+;31-24+;;;;/t26-,29?;25-,27?;;;;/m00..../s1/i;;;1D;;1T.

What are the key properties of deuterioethane;methanol;[1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] (2S)-2-amino-2-phenylacetate;[1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] (2S)-2-phenylbutanoate;2,2,2-trifluoroacetic acid;tritiomethane?

deuterioethane;methanol;[1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] (2S)-2-amino-2-phenylacetate;[1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] (2S)-2-phenylbutanoate;2,2,2-trifluoroacetic acid;tritiomethane has a molecular weight of 1235.50 g/mol, XLogP of 12.37, 31 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for deuterioethane;methanol;[1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] (2S)-2-amino-2-phenylacetate;[1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] (2S)-2-phenylbutanoate;2,2,2-trifluoroacetic acid;tritiomethane is sourced from PubChem (CID 172954441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).