[(1R)-1-[3-[3-(2-aminoethoxy)propanoylamino]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate

C35H49N3O8 — CID 154677641

About [(1R)-1-[3-[3-(2-aminoethoxy)propanoylamino]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate

[(1R)-1-[3-[3-(2-aminoethoxy)propanoylamino]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (PubChem CID 154677641) has the molecular formula C35H49N3O8 and a molecular weight of 639.79 g/mol. Its IUPAC name is [(1R)-1-[3-[3-(2-aminoethoxy)propanoylamino]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1R)-1-[3-[3-(2-aminoethoxy)propanoylamino]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
• PubChem CID: 154677641
• Molecular Formula: C35H49N3O8
• Molecular Weight: 639.79 g/mol
• Exact Mass: 639.35
• IUPAC Name: [(1R)-1-[3-[3-(2-aminoethoxy)propanoylamino]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
• SMILES: CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(NC(=O)CCOCCN)c1
• InChI: InChI=1S/C35H49N3O8/c1-6-35(2,3)32(40)33(41)38-19-8-7-12-27(38)34(42)46-28(15-13-24-14-16-29(43-4)30(22-24)44-5)25-10-9-11-26(23-25)37-31(39)17-20-45-21-18-36/h9-11,14,16,22-23,27-28H,6-8,12-13,15,17-21,36H2,1-5H3,(H,37,39)/t27-,28+/m0/s1
• InChIKey: GDDQNLJHPCNVLV-WUFINQPMSA-N
• XLogP: 4.61
• TPSA: 146.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.79
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[3-[3-(2-aminoethoxy)propanoylamino]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?

The IUPAC name of [(1R)-1-[3-[3-(2-aminoethoxy)propanoylamino]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (CID 154677641) is [(1R)-1-[3-[3-(2-aminoethoxy)propanoylamino]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate.

What is the SMILES notation for [(1R)-1-[3-[3-(2-aminoethoxy)propanoylamino]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?

The canonical SMILES for [(1R)-1-[3-[3-(2-aminoethoxy)propanoylamino]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate is CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(NC(=O)CCOCCN)c1.

What is the InChIKey of [(1R)-1-[3-[3-(2-aminoethoxy)propanoylamino]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?

The InChIKey is GDDQNLJHPCNVLV-WUFINQPMSA-N. The full InChI is InChI=1S/C35H49N3O8/c1-6-35(2,3)32(40)33(41)38-19-8-7-12-27(38)34(42)46-28(15-13-24-14-16-29(43-4)30(22-24)44-5)25-10-9-11-26(23-25)37-31(39)17-20-45-21-18-36/h9-11,14,16,22-23,27-28H,6-8,12-13,15,17-21,36H2,1-5H3,(H,37,39)/t27-,28+/m0/s1.

What are the key properties of [(1R)-1-[3-[3-(2-aminoethoxy)propanoylamino]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?

[(1R)-1-[3-[3-(2-aminoethoxy)propanoylamino]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate has a molecular weight of 639.79 g/mol, XLogP of 4.61, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[3-[3-(2-aminoethoxy)propanoylamino]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate is sourced from PubChem (CID 154677641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).