[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-oxo-4-(3-oxobutoxy)butoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate;methane

About [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-oxo-4-(3-oxobutoxy)butoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate;methane

[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-oxo-4-(3-oxobutoxy)butoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate;methane (PubChem CID 165090020) has the molecular formula C45H61NO12 and a molecular weight of 807.98 g/mol. Its IUPAC name is [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-oxo-4-(3-oxobutoxy)butoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate;methane.

Molecular Properties

Compound Name	[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-oxo-4-(3-oxobutoxy)butoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate;methane
PubChem CID	165090020
Molecular Formula	C45H61NO12
Molecular Weight	807.98 g/mol
Exact Mass	807.42
IUPAC Name	[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-oxo-4-(3-oxobutoxy)butoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate;methane
SMILES	C.CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1ccccc1OCC(=O)CCOCCC(C)=O)c1cc(OC)c(OC)c(OC)c1
InChI	InChI=1S/C44H57NO12.CH4/c1-8-33(31-26-40(52-5)42(54-7)41(27-31)53-6)43(48)45-22-12-11-14-35(45)44(49)57-37(18-16-30-17-19-38(50-3)39(25-30)51-4)34-13-9-10-15-36(34)56-28-32(47)21-24-55-23-20-29(2)46;/h9-10,13,15,17,19,25-27,33,35,37H,8,11-12,14,16,18,20-24,28H2,1-7H3;1H4/t33-,35-,37+;/m0./s1
InChIKey	WNRHJHWGXMUQBH-RHMWGCOTSA-N
XLogP	7.49
TPSA	145.36 Å²
H-Bond Donors
H-Bond Acceptors	12
Rotatable Bonds	23
Heavy Atoms	58
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.98
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-oxo-4-(3-oxobutoxy)butoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate;methane?

The IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-oxo-4-(3-oxobutoxy)butoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate;methane (CID 165090020) is [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-oxo-4-(3-oxobutoxy)butoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate;methane.

What is the SMILES notation for [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-oxo-4-(3-oxobutoxy)butoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate;methane?

The canonical SMILES for [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-oxo-4-(3-oxobutoxy)butoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate;methane is C.CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1ccccc1OCC(=O)CCOCCC(C)=O)c1cc(OC)c(OC)c(OC)c1.

What is the InChIKey of [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-oxo-4-(3-oxobutoxy)butoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate;methane?

The InChIKey is WNRHJHWGXMUQBH-RHMWGCOTSA-N. The full InChI is InChI=1S/C44H57NO12.CH4/c1-8-33(31-26-40(52-5)42(54-7)41(27-31)53-6)43(48)45-22-12-11-14-35(45)44(49)57-37(18-16-30-17-19-38(50-3)39(25-30)51-4)34-13-9-10-15-36(34)56-28-32(47)21-24-55-23-20-29(2)46;/h9-10,13,15,17,19,25-27,33,35,37H,8,11-12,14,16,18,20-24,28H2,1-7H3;1H4/t33-,35-,37+;/m0./s1.

What are the key properties of [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-oxo-4-(3-oxobutoxy)butoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate;methane?

[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-oxo-4-(3-oxobutoxy)butoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate;methane has a molecular weight of 807.98 g/mol, XLogP of 7.49, 23 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-oxo-4-(3-oxobutoxy)butoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate;methane is sourced from PubChem (CID 165090020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).