methyl 2-[4-[[2-acetamido-3-[3-phenylmethoxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]prop-2-enoyl]amino]butoxy]-6-phenylmethoxybenzoate

C39H40N4O10S — CID 68837878

IUPACmethyl 2-[4-[[2-acetamido-3-[3-phenylmethoxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]prop-2-enoyl]amino]butoxy]-6-phenylmethoxybenzoate
SMILESCOC(=O)c1c(OCCCCNC(=O)C(=Cc2ccc(N3CC(=O)NS3(=O)=O)c(OCc3ccccc3)c2)NC(C)=O)cccc1OCc1ccccc1
InChIInChI=1S/C39H40N4O10S/c1-27(44)41-31(22-30-18-19-32(43-24-36(45)42-54(43,48)49)35(23-30)53-26-29-14-7-4-8-15-29)38(46)40-20-9-10-21-51-33-16-11-17-34(37(33)39(47)50-2)52-25-28-12-5-3-6-13-28/h3-8,11-19,22-23H,9-10,20-21,24-26H2,1-2H3,(H,40,46)(H,41,44)(H,42,45)
InChIKeyJQZSPUCOFPHZLP-UHFFFAOYSA-N
MW756.83 g/mol
LogP4.26
Rot. Bonds17

About methyl 2-[4-[[2-acetamido-3-[3-phenylmethoxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]prop-2-enoyl]amino]butoxy]-6-phenylmethoxybenzoate

methyl 2-[4-[[2-acetamido-3-[3-phenylmethoxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]prop-2-enoyl]amino]butoxy]-6-phenylmethoxybenzoate (PubChem CID 68837878) has the molecular formula C39H40N4O10S and a molecular weight of 756.83 g/mol. Its IUPAC name is methyl 2-[4-[[2-acetamido-3-[3-phenylmethoxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]prop-2-enoyl]amino]butoxy]-6-phenylmethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-acetamido-3-[3-phenylmethoxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]prop-2-enoyl]amino]butoxy]-6-phenylmethoxybenzoate
PubChem CID68837878
Molecular FormulaC39H40N4O10S
Molecular Weight756.83 g/mol
Exact Mass756.25
IUPAC Namemethyl 2-[4-[[2-acetamido-3-[3-phenylmethoxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]prop-2-enoyl]amino]butoxy]-6-phenylmethoxybenzoate
SMILESCOC(=O)c1c(OCCCCNC(=O)C(=Cc2ccc(N3CC(=O)NS3(=O)=O)c(OCc3ccccc3)c2)NC(C)=O)cccc1OCc1ccccc1
InChIInChI=1S/C39H40N4O10S/c1-27(44)41-31(22-30-18-19-32(43-24-36(45)42-54(43,48)49)35(23-30)53-26-29-14-7-4-8-15-29)38(46)40-20-9-10-21-51-33-16-11-17-34(37(33)39(47)50-2)52-25-28-12-5-3-6-13-28/h3-8,11-19,22-23H,9-10,20-21,24-26H2,1-2H3,(H,40,46)(H,41,44)(H,42,45)
InChIKeyJQZSPUCOFPHZLP-UHFFFAOYSA-N
XLogP4.26
TPSA178.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500756.83
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[4-[[2-acetamido-3-[3-phenylmethoxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]prop-2-enoyl]amino]butoxy]-6-phenylmethoxybenzoate with MolForge

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Related Compounds

methyl 2-[4-[[2-acetamido-3-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]prop-2-enoyl]amino]butoxy]-6-hydroxybenzoate
CID 91189340
5-(4-ethenyl-2-phenylmethoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 68838161
5-[4-[2-(benzenesulfonyl)ethenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 68839041
5-[4-(2,2-dimethyl-3-oxo-3-phenylpropyl)-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 68837768
5-[2-Benzyloxy-4-(2,2-dimethyl-3-oxo-3-phenylpropyl)-phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one potassium salt
CID 68838620
5-[2-Benzyloxy-4-(2-methyl-3-oxo-pentyl)-phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one potassium salt
CID 69001892
5-[4-[(2,5-difluorophenyl)methyl]-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 158712105
5-[2-methoxy-5-(3-phenylmethoxyphenyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 154511742
(Z)-2-acetamido-3-phenyl-N-(2-phenylmethoxyphenyl)prop-2-enamide
CID 17093528
2-acetamido-3-(3,4-dimethoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 4925589
N-[(1R,2S)-2-[[3-phenylmethoxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]cyclohexyl]methanesulfonamide
CID 68995192
5-(6-hydroxy-3-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 66750740

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-acetamido-3-[3-phenylmethoxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]prop-2-enoyl]amino]butoxy]-6-phenylmethoxybenzoate?
The IUPAC name of methyl 2-[4-[[2-acetamido-3-[3-phenylmethoxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]prop-2-enoyl]amino]butoxy]-6-phenylmethoxybenzoate (CID 68837878) is methyl 2-[4-[[2-acetamido-3-[3-phenylmethoxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]prop-2-enoyl]amino]butoxy]-6-phenylmethoxybenzoate.
What is the SMILES notation for methyl 2-[4-[[2-acetamido-3-[3-phenylmethoxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]prop-2-enoyl]amino]butoxy]-6-phenylmethoxybenzoate?
The canonical SMILES for methyl 2-[4-[[2-acetamido-3-[3-phenylmethoxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]prop-2-enoyl]amino]butoxy]-6-phenylmethoxybenzoate is COC(=O)c1c(OCCCCNC(=O)C(=Cc2ccc(N3CC(=O)NS3(=O)=O)c(OCc3ccccc3)c2)NC(C)=O)cccc1OCc1ccccc1.
What is the InChIKey of methyl 2-[4-[[2-acetamido-3-[3-phenylmethoxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]prop-2-enoyl]amino]butoxy]-6-phenylmethoxybenzoate?
The InChIKey is JQZSPUCOFPHZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N4O10S/c1-27(44)41-31(22-30-18-19-32(43-24-36(45)42-54(43,48)49)35(23-30)53-26-29-14-7-4-8-15-29)38(46)40-20-9-10-21-51-33-16-11-17-34(37(33)39(47)50-2)52-25-28-12-5-3-6-13-28/h3-8,11-19,22-23H,9-10,20-21,24-26H2,1-2H3,(H,40,46)(H,41,44)(H,42,45).
What are the key properties of methyl 2-[4-[[2-acetamido-3-[3-phenylmethoxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]prop-2-enoyl]amino]butoxy]-6-phenylmethoxybenzoate?
methyl 2-[4-[[2-acetamido-3-[3-phenylmethoxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]prop-2-enoyl]amino]butoxy]-6-phenylmethoxybenzoate has a molecular weight of 756.83 g/mol, XLogP of 4.26, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[2-acetamido-3-[3-phenylmethoxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]prop-2-enoyl]amino]butoxy]-6-phenylmethoxybenzoate is sourced from PubChem (CID 68837878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).