[3-(3,4-dimethoxyphenyl)-1-[3-[4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrosophenoxy]butanoylamino]phenyl]propyl] 1-(2-hydroxy-3,3-dimethylpentanoyl)piperidine-2-carboxylate

C43H57N3O11 — CID 123636547

About [3-(3,4-dimethoxyphenyl)-1-[3-[4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrosophenoxy]butanoylamino]phenyl]propyl] 1-(2-hydroxy-3,3-dimethylpentanoyl)piperidine-2-carboxylate

[3-(3,4-dimethoxyphenyl)-1-[3-[4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrosophenoxy]butanoylamino]phenyl]propyl] 1-(2-hydroxy-3,3-dimethylpentanoyl)piperidine-2-carboxylate (PubChem CID 123636547) has the molecular formula C43H57N3O11 and a molecular weight of 791.94 g/mol. Its IUPAC name is [3-(3,4-dimethoxyphenyl)-1-[3-[4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrosophenoxy]butanoylamino]phenyl]propyl] 1-(2-hydroxy-3,3-dimethylpentanoyl)piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [3-(3,4-dimethoxyphenyl)-1-[3-[4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrosophenoxy]butanoylamino]phenyl]propyl] 1-(2-hydroxy-3,3-dimethylpentanoyl)piperidine-2-carboxylate
• PubChem CID: 123636547
• Molecular Formula: C43H57N3O11
• Molecular Weight: 791.94 g/mol
• Exact Mass: 791.40
• IUPAC Name: [3-(3,4-dimethoxyphenyl)-1-[3-[4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrosophenoxy]butanoylamino]phenyl]propyl] 1-(2-hydroxy-3,3-dimethylpentanoyl)piperidine-2-carboxylate
• SMILES: CCC(C)(C)C(O)C(=O)N1CCCCC1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc(NC(=O)CCCOc2cc(N=O)c(C(C)O)cc2OC)c1
• InChI: InChI=1S/C43H57N3O11/c1-8-43(3,4)40(49)41(50)46-21-10-9-15-33(46)42(51)57-34(19-17-28-18-20-35(53-5)36(23-28)54-6)29-13-11-14-30(24-29)44-39(48)16-12-22-56-38-26-32(45-52)31(27(2)47)25-37(38)55-7/h11,13-14,18,20,23-27,33-34,40,47,49H,8-10,12,15-17,19,21-22H2,1-7H3,(H,44,48)
• InChIKey: UWBJREGIEQDTHW-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 182.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	791.94
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethoxyphenyl)-1-[3-[4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrosophenoxy]butanoylamino]phenyl]propyl] 1-(2-hydroxy-3,3-dimethylpentanoyl)piperidine-2-carboxylate?

The IUPAC name of [3-(3,4-dimethoxyphenyl)-1-[3-[4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrosophenoxy]butanoylamino]phenyl]propyl] 1-(2-hydroxy-3,3-dimethylpentanoyl)piperidine-2-carboxylate (CID 123636547) is [3-(3,4-dimethoxyphenyl)-1-[3-[4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrosophenoxy]butanoylamino]phenyl]propyl] 1-(2-hydroxy-3,3-dimethylpentanoyl)piperidine-2-carboxylate.

What is the SMILES notation for [3-(3,4-dimethoxyphenyl)-1-[3-[4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrosophenoxy]butanoylamino]phenyl]propyl] 1-(2-hydroxy-3,3-dimethylpentanoyl)piperidine-2-carboxylate?

The canonical SMILES for [3-(3,4-dimethoxyphenyl)-1-[3-[4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrosophenoxy]butanoylamino]phenyl]propyl] 1-(2-hydroxy-3,3-dimethylpentanoyl)piperidine-2-carboxylate is CCC(C)(C)C(O)C(=O)N1CCCCC1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc(NC(=O)CCCOc2cc(N=O)c(C(C)O)cc2OC)c1.

What is the InChIKey of [3-(3,4-dimethoxyphenyl)-1-[3-[4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrosophenoxy]butanoylamino]phenyl]propyl] 1-(2-hydroxy-3,3-dimethylpentanoyl)piperidine-2-carboxylate?

The InChIKey is UWBJREGIEQDTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H57N3O11/c1-8-43(3,4)40(49)41(50)46-21-10-9-15-33(46)42(51)57-34(19-17-28-18-20-35(53-5)36(23-28)54-6)29-13-11-14-30(24-29)44-39(48)16-12-22-56-38-26-32(45-52)31(27(2)47)25-37(38)55-7/h11,13-14,18,20,23-27,33-34,40,47,49H,8-10,12,15-17,19,21-22H2,1-7H3,(H,44,48).

What are the key properties of [3-(3,4-dimethoxyphenyl)-1-[3-[4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrosophenoxy]butanoylamino]phenyl]propyl] 1-(2-hydroxy-3,3-dimethylpentanoyl)piperidine-2-carboxylate?

[3-(3,4-dimethoxyphenyl)-1-[3-[4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrosophenoxy]butanoylamino]phenyl]propyl] 1-(2-hydroxy-3,3-dimethylpentanoyl)piperidine-2-carboxylate has a molecular weight of 791.94 g/mol, XLogP of 7.36, 20 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3,4-dimethoxyphenyl)-1-[3-[4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrosophenoxy]butanoylamino]phenyl]propyl] 1-(2-hydroxy-3,3-dimethylpentanoyl)piperidine-2-carboxylate is sourced from PubChem (CID 123636547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).