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

C32H43NO6S — CID 163744706

IUPAC[3-(3,4-dimethoxyphenyl)-1-[3-[(1R)-1-sulfanylethyl]phenyl]propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
SMILESCCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc([C@@H](C)S)c1
InChIInChI=1S/C32H43NO6S/c1-7-32(3,4)29(34)30(35)33-18-9-8-13-25(33)31(36)39-26(24-12-10-11-23(20-24)21(2)40)16-14-22-15-17-27(37-5)28(19-22)38-6/h10-12,15,17,19-21,25-26,40H,7-9,13-14,16,18H2,1-6H3/t21-,25?,26?/m1/s1
InChIKeyLKVBXYULQPKDHQ-ZUOMXFFYSA-N
MW569.76 g/mol
LogP6.30
Rot. Bonds12

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

[3-(3,4-dimethoxyphenyl)-1-[3-[(1R)-1-sulfanylethyl]phenyl]propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (PubChem CID 163744706) has the molecular formula C32H43NO6S and a molecular weight of 569.76 g/mol. Its IUPAC name is [3-(3,4-dimethoxyphenyl)-1-[3-[(1R)-1-sulfanylethyl]phenyl]propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate.

Molecular Properties

Compound Name[3-(3,4-dimethoxyphenyl)-1-[3-[(1R)-1-sulfanylethyl]phenyl]propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
PubChem CID163744706
Molecular FormulaC32H43NO6S
Molecular Weight569.76 g/mol
Exact Mass569.28
IUPAC Name[3-(3,4-dimethoxyphenyl)-1-[3-[(1R)-1-sulfanylethyl]phenyl]propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
SMILESCCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc([C@@H](C)S)c1
InChIInChI=1S/C32H43NO6S/c1-7-32(3,4)29(34)30(35)33-18-9-8-13-25(33)31(36)39-26(24-12-10-11-23(20-24)21(2)40)16-14-22-15-17-27(37-5)28(19-22)38-6/h10-12,15,17,19-21,25-26,40H,7-9,13-14,16,18H2,1-6H3/t21-,25?,26?/m1/s1
InChIKeyLKVBXYULQPKDHQ-ZUOMXFFYSA-N
XLogP6.30
TPSA82.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.76
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethoxyphenyl)-1-[3-[(1R)-1-sulfanylethyl]phenyl]propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
The IUPAC name of [3-(3,4-dimethoxyphenyl)-1-[3-[(1R)-1-sulfanylethyl]phenyl]propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (CID 163744706) is [3-(3,4-dimethoxyphenyl)-1-[3-[(1R)-1-sulfanylethyl]phenyl]propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate.
What is the SMILES notation for [3-(3,4-dimethoxyphenyl)-1-[3-[(1R)-1-sulfanylethyl]phenyl]propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
The canonical SMILES for [3-(3,4-dimethoxyphenyl)-1-[3-[(1R)-1-sulfanylethyl]phenyl]propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate is CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc([C@@H](C)S)c1.
What is the InChIKey of [3-(3,4-dimethoxyphenyl)-1-[3-[(1R)-1-sulfanylethyl]phenyl]propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
The InChIKey is LKVBXYULQPKDHQ-ZUOMXFFYSA-N. The full InChI is InChI=1S/C32H43NO6S/c1-7-32(3,4)29(34)30(35)33-18-9-8-13-25(33)31(36)39-26(24-12-10-11-23(20-24)21(2)40)16-14-22-15-17-27(37-5)28(19-22)38-6/h10-12,15,17,19-21,25-26,40H,7-9,13-14,16,18H2,1-6H3/t21-,25?,26?/m1/s1.
What are the key properties of [3-(3,4-dimethoxyphenyl)-1-[3-[(1R)-1-sulfanylethyl]phenyl]propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
[3-(3,4-dimethoxyphenyl)-1-[3-[(1R)-1-sulfanylethyl]phenyl]propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate has a molecular weight of 569.76 g/mol, XLogP of 6.30, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethoxyphenyl)-1-[3-[(1R)-1-sulfanylethyl]phenyl]propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate is sourced from PubChem (CID 163744706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).