[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate

C23H28N2O6S — CID 55308503

IUPAC[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
SMILESCOc1ccc(CNC(=O)COC(=O)c2ccccc2SCC(=O)NC(C)C)cc1OC
InChIInChI=1S/C23H28N2O6S/c1-15(2)25-22(27)14-32-20-8-6-5-7-17(20)23(28)31-13-21(26)24-12-16-9-10-18(29-3)19(11-16)30-4/h5-11,15H,12-14H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyDJGFRSLPQARBFI-UHFFFAOYSA-N
MW460.55 g/mol
LogP2.79
Rot. Bonds11

About [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate

[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate (PubChem CID 55308503) has the molecular formula C23H28N2O6S and a molecular weight of 460.55 g/mol. Its IUPAC name is [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
PubChem CID55308503
Molecular FormulaC23H28N2O6S
Molecular Weight460.55 g/mol
Exact Mass460.17
IUPAC Name[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
SMILESCOc1ccc(CNC(=O)COC(=O)c2ccccc2SCC(=O)NC(C)C)cc1OC
InChIInChI=1S/C23H28N2O6S/c1-15(2)25-22(27)14-32-20-8-6-5-7-17(20)23(28)31-13-21(26)24-12-16-9-10-18(29-3)19(11-16)30-4/h5-11,15H,12-14H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyDJGFRSLPQARBFI-UHFFFAOYSA-N
XLogP2.79
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2566071
(4,5-dimethoxy-2-methylphenyl)methyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7605434
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7605456
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2,2-diphenylacetate
CID 2520755
N-[(6-methoxynaphthalen-2-yl)methyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 41257208
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7638592
(4-methylphenyl)methyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7638596
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylacetamide
CID 2707709
[2-(ethylamino)-2-oxoethyl] 2-[2-(ethylamino)-2-oxoethyl]sulfanylbenzoate
CID 2591123
[2-(2-chloroanilino)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7605463
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate
CID 7772354
2-[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 98304234

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate?
The IUPAC name of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate (CID 55308503) is [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate.
What is the SMILES notation for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate?
The canonical SMILES for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate is COc1ccc(CNC(=O)COC(=O)c2ccccc2SCC(=O)NC(C)C)cc1OC.
What is the InChIKey of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate?
The InChIKey is DJGFRSLPQARBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O6S/c1-15(2)25-22(27)14-32-20-8-6-5-7-17(20)23(28)31-13-21(26)24-12-16-9-10-18(29-3)19(11-16)30-4/h5-11,15H,12-14H2,1-4H3,(H,24,26)(H,25,27).
What are the key properties of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate?
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate has a molecular weight of 460.55 g/mol, XLogP of 2.79, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate is sourced from PubChem (CID 55308503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).