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[1-(3-tert-butylphenyl)-3-(3,4-dimethylphenyl)propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate

C40H53NO5 — CID 118689112

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[1-(3-tert-butylphenyl)-3-(3,4-dimethylphenyl)propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate
SMILESCC[C@H](C(=O)N1CCCC[C@H]1C(=O)OC(CCc1ccc(C)c(C)c1)c1cccc(C(C)(C)C)c1)c1cc(C)c(OC)c(OC)c1
InChIInChI=1S/C40H53NO5/c1-10-33(31-23-28(4)37(45-9)36(25-31)44-8)38(42)41-21-12-11-16-34(41)39(43)46-35(20-19-29-18-17-26(2)27(3)22-29)30-14-13-15-32(24-30)40(5,6)7/h13-15,17-18,22-25,33-35H,10-12,16,19-21H2,1-9H3/t33-,34-,35?/m0/s1
InChIKeyMTQRFIPQZAOXFI-IEKJTBOOSA-N
MW627.87 g/mol
LogP8.72
Rot. Bonds11

About [1-(3-tert-butylphenyl)-3-(3,4-dimethylphenyl)propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate

[1-(3-tert-butylphenyl)-3-(3,4-dimethylphenyl)propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate (PubChem CID 118689112) has the molecular formula C40H53NO5 and a molecular weight of 627.87 g/mol. Its IUPAC name is [1-(3-tert-butylphenyl)-3-(3,4-dimethylphenyl)propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate.

Molecular Properties

Compound Name[1-(3-tert-butylphenyl)-3-(3,4-dimethylphenyl)propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate
PubChem CID118689112
Molecular FormulaC40H53NO5
Molecular Weight627.87 g/mol
Exact Mass627.39
IUPAC Name[1-(3-tert-butylphenyl)-3-(3,4-dimethylphenyl)propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate
SMILESCC[C@H](C(=O)N1CCCC[C@H]1C(=O)OC(CCc1ccc(C)c(C)c1)c1cccc(C(C)(C)C)c1)c1cc(C)c(OC)c(OC)c1
InChIInChI=1S/C40H53NO5/c1-10-33(31-23-28(4)37(45-9)36(25-31)44-8)38(42)41-21-12-11-16-34(41)39(43)46-35(20-19-29-18-17-26(2)27(3)22-29)30-14-13-15-32(24-30)40(5,6)7/h13-15,17-18,22-25,33-35H,10-12,16,19-21H2,1-9H3/t33-,34-,35?/m0/s1
InChIKeyMTQRFIPQZAOXFI-IEKJTBOOSA-N
XLogP8.72
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.87
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(3-tert-butylphenyl)-3-(3,4-dimethylphenyl)propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate?
The IUPAC name of [1-(3-tert-butylphenyl)-3-(3,4-dimethylphenyl)propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate (CID 118689112) is [1-(3-tert-butylphenyl)-3-(3,4-dimethylphenyl)propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate.
What is the SMILES notation for [1-(3-tert-butylphenyl)-3-(3,4-dimethylphenyl)propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate?
The canonical SMILES for [1-(3-tert-butylphenyl)-3-(3,4-dimethylphenyl)propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate is CC[C@H](C(=O)N1CCCC[C@H]1C(=O)OC(CCc1ccc(C)c(C)c1)c1cccc(C(C)(C)C)c1)c1cc(C)c(OC)c(OC)c1.
What is the InChIKey of [1-(3-tert-butylphenyl)-3-(3,4-dimethylphenyl)propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate?
The InChIKey is MTQRFIPQZAOXFI-IEKJTBOOSA-N. The full InChI is InChI=1S/C40H53NO5/c1-10-33(31-23-28(4)37(45-9)36(25-31)44-8)38(42)41-21-12-11-16-34(41)39(43)46-35(20-19-29-18-17-26(2)27(3)22-29)30-14-13-15-32(24-30)40(5,6)7/h13-15,17-18,22-25,33-35H,10-12,16,19-21H2,1-9H3/t33-,34-,35?/m0/s1.
What are the key properties of [1-(3-tert-butylphenyl)-3-(3,4-dimethylphenyl)propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate?
[1-(3-tert-butylphenyl)-3-(3,4-dimethylphenyl)propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate has a molecular weight of 627.87 g/mol, XLogP of 8.72, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-tert-butylphenyl)-3-(3,4-dimethylphenyl)propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate is sourced from PubChem (CID 118689112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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