methyl 2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-3-[[2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate

C22H26I2N2O6S4 — CID 53325264

IUPACmethyl 2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-3-[[2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate
SMILESCOC(=O)C(CSSCC(NCCC(=O)c1ccc(I)s1)C(=O)OC)NCCC(=O)c1ccc(I)s1
InChIInChI=1S/C22H26I2N2O6S4/c1-31-21(29)13(25-9-7-15(27)17-3-5-19(23)35-17)11-33-34-12-14(22(30)32-2)26-10-8-16(28)18-4-6-20(24)36-18/h3-6,13-14,25-26H,7-12H2,1-2H3
InChIKeySOCLPHJDJUNPTG-UHFFFAOYSA-N
MW796.53 g/mol
LogP4.51
Rot. Bonds17

About methyl 2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-3-[[2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate

methyl 2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-3-[[2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate (PubChem CID 53325264) has the molecular formula C22H26I2N2O6S4 and a molecular weight of 796.53 g/mol. Its IUPAC name is methyl 2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-3-[[2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-3-[[2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate
PubChem CID53325264
Molecular FormulaC22H26I2N2O6S4
Molecular Weight796.53 g/mol
Exact Mass795.88
IUPAC Namemethyl 2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-3-[[2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate
SMILESCOC(=O)C(CSSCC(NCCC(=O)c1ccc(I)s1)C(=O)OC)NCCC(=O)c1ccc(I)s1
InChIInChI=1S/C22H26I2N2O6S4/c1-31-21(29)13(25-9-7-15(27)17-3-5-19(23)35-17)11-33-34-12-14(22(30)32-2)26-10-8-16(28)18-4-6-20(24)36-18/h3-6,13-14,25-26H,7-12H2,1-2H3
InChIKeySOCLPHJDJUNPTG-UHFFFAOYSA-N
XLogP4.51
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.53
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-3-[[2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate with MolForge

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Related Compounds

1-(5-Iodothiophen-2-yl)-3-[2-[2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one
CID 52921246
Methyl 2-[[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-3-[[2-[[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate
CID 52921175
Methyl 2-[[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-4-[[3-[[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate
CID 52921177
Methyl 2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-4-[[3-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate
CID 52921178
Methyl 2-[[3-(5-chlorothiophen-2-yl)-3-oxopropyl]amino]-3-[[2-[[3-(5-chlorothiophen-2-yl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate
CID 53317397
Methyl 2-[[3-(5-chlorothiophen-2-yl)-3-oxopropyl]amino]-4-[[3-[[3-(5-chlorothiophen-2-yl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate
CID 53318692
Methyl 3-[[3-methoxy-3-oxo-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]propyl]disulfanyl]-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]propanoate
CID 53319970
Methyl 4-[[4-methoxy-3-[[3-(3-methylthiophen-2-yl)-3-oxopropyl]amino]-4-oxobutyl]disulfanyl]-2-[[3-(4-methylthiophen-2-yl)-3-oxopropyl]amino]butanoate
CID 53322593
Methyl 2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-4-[[3-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate
CID 53322594
Methyl 4-[[4-methoxy-4-oxo-3-[(3-oxo-3-thiophen-2-ylpropyl)amino]butyl]disulfanyl]-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]butanoate
CID 53323932
Methyl 2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-3-[[2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate
CID 53325214
Methyl 3-methylsulfanyl-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]propanoate
CID 70937984

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-3-[[2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate?
The IUPAC name of methyl 2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-3-[[2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate (CID 53325264) is methyl 2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-3-[[2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate.
What is the SMILES notation for methyl 2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-3-[[2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate?
The canonical SMILES for methyl 2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-3-[[2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate is COC(=O)C(CSSCC(NCCC(=O)c1ccc(I)s1)C(=O)OC)NCCC(=O)c1ccc(I)s1.
What is the InChIKey of methyl 2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-3-[[2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate?
The InChIKey is SOCLPHJDJUNPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26I2N2O6S4/c1-31-21(29)13(25-9-7-15(27)17-3-5-19(23)35-17)11-33-34-12-14(22(30)32-2)26-10-8-16(28)18-4-6-20(24)36-18/h3-6,13-14,25-26H,7-12H2,1-2H3.
What are the key properties of methyl 2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-3-[[2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate?
methyl 2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-3-[[2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate has a molecular weight of 796.53 g/mol, XLogP of 4.51, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-3-[[2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate is sourced from PubChem (CID 53325264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).