[4-[2-[[1-[[(2R)-1-[2-(4-chlorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate

C35H48ClN3O7 — CID 70544858

About [4-[2-[[1-[[(2R)-1-[2-(4-chlorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate

[4-[2-[[1-[[(2R)-1-[2-(4-chlorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate (PubChem CID 70544858) has the molecular formula C35H48ClN3O7 and a molecular weight of 658.24 g/mol. Its IUPAC name is [4-[2-[[1-[[(2R)-1-[2-(4-chlorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[2-[[1-[[(2R)-1-[2-(4-chlorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
• PubChem CID: 70544858
• Molecular Formula: C35H48ClN3O7
• Molecular Weight: 658.24 g/mol
• Exact Mass: 657.32
• IUPAC Name: [4-[2-[[1-[[(2R)-1-[2-(4-chlorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
• SMILES: CC(C)(CNC(=O)[C@H]1CCCN1C(=O)Cc1ccc(Cl)cc1)NCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1
• InChI: InChI=1S/C35H48ClN3O7/c1-33(2,3)31(43)45-27-16-13-23(19-28(27)46-32(44)34(4,5)6)26(40)20-38-35(7,8)21-37-30(42)25-10-9-17-39(25)29(41)18-22-11-14-24(36)15-12-22/h11-16,19,25-26,38,40H,9-10,17-18,20-21H2,1-8H3,(H,37,42)/t25-,26?/m1/s1
• InChIKey: FNLXMTKCUHTYIR-DCWQJPKNSA-N
• XLogP: 4.99
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.24
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[1-[[(2R)-1-[2-(4-chlorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate?

The IUPAC name of [4-[2-[[1-[[(2R)-1-[2-(4-chlorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate (CID 70544858) is [4-[2-[[1-[[(2R)-1-[2-(4-chlorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[2-[[1-[[(2R)-1-[2-(4-chlorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate?

The canonical SMILES for [4-[2-[[1-[[(2R)-1-[2-(4-chlorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate is CC(C)(CNC(=O)[C@H]1CCCN1C(=O)Cc1ccc(Cl)cc1)NCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1.

What is the InChIKey of [4-[2-[[1-[[(2R)-1-[2-(4-chlorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate?

The InChIKey is FNLXMTKCUHTYIR-DCWQJPKNSA-N. The full InChI is InChI=1S/C35H48ClN3O7/c1-33(2,3)31(43)45-27-16-13-23(19-28(27)46-32(44)34(4,5)6)26(40)20-38-35(7,8)21-37-30(42)25-10-9-17-39(25)29(41)18-22-11-14-24(36)15-12-22/h11-16,19,25-26,38,40H,9-10,17-18,20-21H2,1-8H3,(H,37,42)/t25-,26?/m1/s1.

What are the key properties of [4-[2-[[1-[[(2R)-1-[2-(4-chlorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate?

[4-[2-[[1-[[(2R)-1-[2-(4-chlorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate has a molecular weight of 658.24 g/mol, XLogP of 4.99, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[[1-[[(2R)-1-[2-(4-chlorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 70544858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).