[2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-[[2-methyl-1-[[(2S)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]amino]propan-2-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate

C35H49N3O8 — CID 70564662

About [2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-[[2-methyl-1-[[(2S)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]amino]propan-2-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate

[2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-[[2-methyl-1-[[(2S)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]amino]propan-2-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 70564662) has the molecular formula C35H49N3O8 and a molecular weight of 639.79 g/mol. Its IUPAC name is [2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-[[2-methyl-1-[[(2S)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]amino]propan-2-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-[[2-methyl-1-[[(2S)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]amino]propan-2-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate
• PubChem CID: 70564662
• Molecular Formula: C35H49N3O8
• Molecular Weight: 639.79 g/mol
• Exact Mass: 639.35
• IUPAC Name: [2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-[[2-methyl-1-[[(2S)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]amino]propan-2-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate
• SMILES: CC(C)(CNC(=O)[C@@H]1CCCN1C(=O)COc1ccccc1)NCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1
• InChI: InChI=1S/C35H49N3O8/c1-33(2,3)31(42)45-27-17-16-23(19-28(27)46-32(43)34(4,5)6)26(39)20-37-35(7,8)22-36-30(41)25-15-12-18-38(25)29(40)21-44-24-13-10-9-11-14-24/h9-11,13-14,16-17,19,25-26,37,39H,12,15,18,20-22H2,1-8H3,(H,36,41)/t25-,26?/m0/s1
• InChIKey: IFRDSMDEXQYMDU-PMCHYTPCSA-N
• XLogP: 4.18
• TPSA: 143.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.79
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-[[2-methyl-1-[[(2S)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]amino]propan-2-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate?

The IUPAC name of [2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-[[2-methyl-1-[[(2S)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]amino]propan-2-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate (CID 70564662) is [2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-[[2-methyl-1-[[(2S)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]amino]propan-2-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-[[2-methyl-1-[[(2S)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]amino]propan-2-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate?

The canonical SMILES for [2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-[[2-methyl-1-[[(2S)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]amino]propan-2-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate is CC(C)(CNC(=O)[C@@H]1CCCN1C(=O)COc1ccccc1)NCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1.

What is the InChIKey of [2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-[[2-methyl-1-[[(2S)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]amino]propan-2-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate?

The InChIKey is IFRDSMDEXQYMDU-PMCHYTPCSA-N. The full InChI is InChI=1S/C35H49N3O8/c1-33(2,3)31(42)45-27-17-16-23(19-28(27)46-32(43)34(4,5)6)26(39)20-37-35(7,8)22-36-30(41)25-15-12-18-38(25)29(40)21-44-24-13-10-9-11-14-24/h9-11,13-14,16-17,19,25-26,37,39H,12,15,18,20-22H2,1-8H3,(H,36,41)/t25-,26?/m0/s1.

What are the key properties of [2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-[[2-methyl-1-[[(2S)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]amino]propan-2-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate?

[2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-[[2-methyl-1-[[(2S)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]amino]propan-2-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 639.79 g/mol, XLogP of 4.18, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-[[2-methyl-1-[[(2S)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]amino]propan-2-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 70564662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).