N,N'-bis[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-2-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoyl]amino]propanediamide

C40H47N3O8S — CID 20713096

IUPACN,N'-bis[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-2-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoyl]amino]propanediamide
SMILESCOc1ccc(CS[C@@H](Cc2ccccc2)C(=O)NC(C(=O)NCCc2ccc(OC)c(OC)c2)C(=O)NCCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C40H47N3O8S/c1-47-31-15-11-30(12-16-31)26-52-36(25-27-9-7-6-8-10-27)38(44)43-37(39(45)41-21-19-28-13-17-32(48-2)34(23-28)50-4)40(46)42-22-20-29-14-18-33(49-3)35(24-29)51-5/h6-18,23-24,36-37H,19-22,25-26H2,1-5H3,(H,41,45)(H,42,46)(H,43,44)/t36-/m0/s1
InChIKeyPOSXWIIJKGIRDT-BHVANESWSA-N
MW729.90 g/mol
LogP4.78
Rot. Bonds20

About N,N'-bis[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-2-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoyl]amino]propanediamide

N,N'-bis[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-2-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoyl]amino]propanediamide (PubChem CID 20713096) has the molecular formula C40H47N3O8S and a molecular weight of 729.90 g/mol. Its IUPAC name is N,N'-bis[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-2-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoyl]amino]propanediamide.

Molecular Properties

Compound NameN,N'-bis[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-2-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoyl]amino]propanediamide
PubChem CID20713096
Molecular FormulaC40H47N3O8S
Molecular Weight729.90 g/mol
Exact Mass729.31
IUPAC NameN,N'-bis[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-2-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoyl]amino]propanediamide
SMILESCOc1ccc(CS[C@@H](Cc2ccccc2)C(=O)NC(C(=O)NCCc2ccc(OC)c(OC)c2)C(=O)NCCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C40H47N3O8S/c1-47-31-15-11-30(12-16-31)26-52-36(25-27-9-7-6-8-10-27)38(44)43-37(39(45)41-21-19-28-13-17-32(48-2)34(23-28)50-4)40(46)42-22-20-29-14-18-33(49-3)35(24-29)51-5/h6-18,23-24,36-37H,19-22,25-26H2,1-5H3,(H,41,45)(H,42,46)(H,43,44)/t36-/m0/s1
InChIKeyPOSXWIIJKGIRDT-BHVANESWSA-N
XLogP4.78
TPSA133.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500729.90
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-benzylsulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 2279420
2-[acetyl-[(4-methoxyphenyl)methyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 133236497
2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]-3-phenylpropanoic acid
CID 4679001
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 51290944
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-2-(phenylcarbamoylamino)propanamide
CID 42704104
benzyl N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11733270
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxyphenyl)carbamoylamino]-3-phenylpropanamide
CID 42704114
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-(3-phenylpropanoyl)amino]propanamide
CID 133213633
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylpropanamide
CID 22026290
(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-[(2-oxo-3-phenylpropanoyl)amino]butanamide
CID 10895204
[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8575313
2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetic acid
CID 10467430

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-2-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoyl]amino]propanediamide?
The IUPAC name of N,N'-bis[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-2-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoyl]amino]propanediamide (CID 20713096) is N,N'-bis[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-2-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoyl]amino]propanediamide.
What is the SMILES notation for N,N'-bis[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-2-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoyl]amino]propanediamide?
The canonical SMILES for N,N'-bis[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-2-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoyl]amino]propanediamide is COc1ccc(CS[C@@H](Cc2ccccc2)C(=O)NC(C(=O)NCCc2ccc(OC)c(OC)c2)C(=O)NCCc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of N,N'-bis[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-2-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoyl]amino]propanediamide?
The InChIKey is POSXWIIJKGIRDT-BHVANESWSA-N. The full InChI is InChI=1S/C40H47N3O8S/c1-47-31-15-11-30(12-16-31)26-52-36(25-27-9-7-6-8-10-27)38(44)43-37(39(45)41-21-19-28-13-17-32(48-2)34(23-28)50-4)40(46)42-22-20-29-14-18-33(49-3)35(24-29)51-5/h6-18,23-24,36-37H,19-22,25-26H2,1-5H3,(H,41,45)(H,42,46)(H,43,44)/t36-/m0/s1.
What are the key properties of N,N'-bis[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-2-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoyl]amino]propanediamide?
N,N'-bis[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-2-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoyl]amino]propanediamide has a molecular weight of 729.90 g/mol, XLogP of 4.78, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-2-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoyl]amino]propanediamide is sourced from PubChem (CID 20713096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).