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

C26H36N2O6S4 — CID 53322593

IUPACmethyl 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
SMILESCOC(=O)C(CCSSCCC(NCCC(=O)c1sccc1C)C(=O)OC)NCCC(=O)c1cc(C)cs1
InChIInChI=1S/C26H36N2O6S4/c1-17-15-23(36-16-17)21(29)5-10-27-19(25(31)33-3)8-13-37-38-14-9-20(26(32)34-4)28-11-6-22(30)24-18(2)7-12-35-24/h7,12,15-16,19-20,27-28H,5-6,8-11,13-14H2,1-4H3
InChIKeyCQCBKTLAFODAQF-UHFFFAOYSA-N
MW600.85 g/mol
LogP4.70
Rot. Bonds19

About 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

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 (PubChem CID 53322593) has the molecular formula C26H36N2O6S4 and a molecular weight of 600.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID53322593
Molecular FormulaC26H36N2O6S4
Molecular Weight600.85 g/mol
Exact Mass600.15
IUPAC Namemethyl 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
SMILESCOC(=O)C(CCSSCCC(NCCC(=O)c1sccc1C)C(=O)OC)NCCC(=O)c1cc(C)cs1
InChIInChI=1S/C26H36N2O6S4/c1-17-15-23(36-16-17)21(29)5-10-27-19(25(31)33-3)8-13-37-38-14-9-20(26(32)34-4)28-11-6-22(30)24-18(2)7-12-35-24/h7,12,15-16,19-20,27-28H,5-6,8-11,13-14H2,1-4H3
InChIKeyCQCBKTLAFODAQF-UHFFFAOYSA-N
XLogP4.70
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.85
LogP ≤ 54.70
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'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C(CCSSCCC(NCCC(=O)c1sccc1C)C(=O)OC)NCCC(=O)c1cc(C)cs1.
What is the InChIKey of 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?
The InChIKey is CQCBKTLAFODAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O6S4/c1-17-15-23(36-16-17)21(29)5-10-27-19(25(31)33-3)8-13-37-38-14-9-20(26(32)34-4)28-11-6-22(30)24-18(2)7-12-35-24/h7,12,15-16,19-20,27-28H,5-6,8-11,13-14H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 600.85 g/mol, XLogP of 4.70, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53322593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).