[(1R)-1-[3-(butanoylamino)phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperazine-2-carboxylate

C35H45N3O9 — CID 146352418

About [(1R)-1-[3-(butanoylamino)phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperazine-2-carboxylate

[(1R)-1-[3-(butanoylamino)phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperazine-2-carboxylate (PubChem CID 146352418) has the molecular formula C35H45N3O9 and a molecular weight of 651.76 g/mol. Its IUPAC name is [(1R)-1-[3-(butanoylamino)phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperazine-2-carboxylate.

Molecular Properties

• Compound Name: [(1R)-1-[3-(butanoylamino)phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperazine-2-carboxylate
• PubChem CID: 146352418
• Molecular Formula: C35H45N3O9
• Molecular Weight: 651.76 g/mol
• Exact Mass: 651.32
• IUPAC Name: [(1R)-1-[3-(butanoylamino)phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperazine-2-carboxylate
• SMILES: C=CC(=O)OCC(C)(C)C(=O)C(=O)N1CCNCC1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(NC(=O)CCC)c1
• InChI: InChI=1S/C35H45N3O9/c1-7-10-30(39)37-25-12-9-11-24(20-25)27(15-13-23-14-16-28(44-5)29(19-23)45-6)47-34(43)26-21-36-17-18-38(26)33(42)32(41)35(3,4)22-46-31(40)8-2/h8-9,11-12,14,16,19-20,26-27,36H,2,7,10,13,15,17-18,21-22H2,1,3-6H3,(H,37,39)/t26?,27-/m1/s1
• InChIKey: DZKAHFSIYVQTKA-SSYAZFEXSA-N
• XLogP: 3.78
• TPSA: 149.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.76
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[3-(butanoylamino)phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperazine-2-carboxylate?

The IUPAC name of [(1R)-1-[3-(butanoylamino)phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperazine-2-carboxylate (CID 146352418) is [(1R)-1-[3-(butanoylamino)phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperazine-2-carboxylate.

What is the SMILES notation for [(1R)-1-[3-(butanoylamino)phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperazine-2-carboxylate?

The canonical SMILES for [(1R)-1-[3-(butanoylamino)phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperazine-2-carboxylate is C=CC(=O)OCC(C)(C)C(=O)C(=O)N1CCNCC1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(NC(=O)CCC)c1.

What is the InChIKey of [(1R)-1-[3-(butanoylamino)phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperazine-2-carboxylate?

The InChIKey is DZKAHFSIYVQTKA-SSYAZFEXSA-N. The full InChI is InChI=1S/C35H45N3O9/c1-7-10-30(39)37-25-12-9-11-24(20-25)27(15-13-23-14-16-28(44-5)29(19-23)45-6)47-34(43)26-21-36-17-18-38(26)33(42)32(41)35(3,4)22-46-31(40)8-2/h8-9,11-12,14,16,19-20,26-27,36H,2,7,10,13,15,17-18,21-22H2,1,3-6H3,(H,37,39)/t26?,27-/m1/s1.

What are the key properties of [(1R)-1-[3-(butanoylamino)phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperazine-2-carboxylate?

[(1R)-1-[3-(butanoylamino)phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperazine-2-carboxylate has a molecular weight of 651.76 g/mol, XLogP of 3.78, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[3-(butanoylamino)phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperazine-2-carboxylate is sourced from PubChem (CID 146352418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).