N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzamide

C27H30N2O5S — CID 38009756

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzamide
SMILESCOc1ccc(S[C@H](C)C(=O)Nc2ccccc2C(=O)NCCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C27H30N2O5S/c1-18(35-21-12-10-20(32-2)11-13-21)26(30)29-23-8-6-5-7-22(23)27(31)28-16-15-19-9-14-24(33-3)25(17-19)34-4/h5-14,17-18H,15-16H2,1-4H3,(H,28,31)(H,29,30)/t18-/m1/s1
InChIKeyAESTUFVTOYCRSA-GOSISDBHSA-N
MW494.61 g/mol
LogP4.80
Rot. Bonds11

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzamide (PubChem CID 38009756) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzamide
PubChem CID38009756
Molecular FormulaC27H30N2O5S
Molecular Weight494.61 g/mol
Exact Mass494.19
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzamide
SMILESCOc1ccc(S[C@H](C)C(=O)Nc2ccccc2C(=O)NCCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C27H30N2O5S/c1-18(35-21-12-10-20(32-2)11-13-21)26(30)29-23-8-6-5-7-22(23)27(31)28-16-15-19-9-14-24(33-3)25(17-19)34-4/h5-14,17-18H,15-16H2,1-4H3,(H,28,31)(H,29,30)/t18-/m1/s1
InChIKeyAESTUFVTOYCRSA-GOSISDBHSA-N
XLogP4.80
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(2S)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]-N-(3-methoxypropyl)benzamide
CID 94018594
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-2-naphthalen-2-yloxybutanoyl]amino]benzamide
CID 30384438
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3-methylphenoxy)propanoylamino]benzamide
CID 21367574
N-(2-phenylethyl)-2-[[(2S)-2-phenylsulfanylpropanoyl]amino]benzamide
CID 31493274
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2R)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanoyl]amino]benzamide
CID 100761484
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2R)-2-(4-fluorophenoxy)butanoyl]amino]benzamide
CID 92680845
(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 93487637
2-[[(2R)-2-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-phenylethyl)benzamide
CID 27055625
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]benzamide
CID 38007326
2-anilino-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 27232143
2-[[(2S)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]benzamide
CID 99956454
2-[[(2R)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]benzamide
CID 99956456

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzamide (CID 38009756) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzamide is COc1ccc(S[C@H](C)C(=O)Nc2ccccc2C(=O)NCCc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzamide?
The InChIKey is AESTUFVTOYCRSA-GOSISDBHSA-N. The full InChI is InChI=1S/C27H30N2O5S/c1-18(35-21-12-10-20(32-2)11-13-21)26(30)29-23-8-6-5-7-22(23)27(31)28-16-15-19-9-14-24(33-3)25(17-19)34-4/h5-14,17-18H,15-16H2,1-4H3,(H,28,31)(H,29,30)/t18-/m1/s1.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzamide has a molecular weight of 494.61 g/mol, XLogP of 4.80, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzamide is sourced from PubChem (CID 38009756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).