methyl 3-[2-cyano-4-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-2-methyl-5-sulfanylidene-1H-pyrrol-2-yl]methyl]-1H-pyrrol-3-yl]propanoate

C25H31N3O8S — CID 11800429

IUPACmethyl 3-[2-cyano-4-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-2-methyl-5-sulfanylidene-1H-pyrrol-2-yl]methyl]-1H-pyrrol-3-yl]propanoate
SMILESCOC(=O)CCC1=C(CC(=O)OC)C(C)(Cc2[nH]c(C#N)c(CCC(=O)OC)c2CC(=O)OC)NC1=S
InChIInChI=1S/C25H31N3O8S/c1-25(17(11-23(32)36-5)15(24(37)28-25)7-9-21(30)34-3)12-18-16(10-22(31)35-4)14(19(13-26)27-18)6-8-20(29)33-2/h27H,6-12H2,1-5H3,(H,28,37)
InChIKeyKYQOZEUNLMYOAM-UHFFFAOYSA-N
MW533.60 g/mol
LogP1.75
Rot. Bonds12

About methyl 3-[2-cyano-4-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-2-methyl-5-sulfanylidene-1H-pyrrol-2-yl]methyl]-1H-pyrrol-3-yl]propanoate

methyl 3-[2-cyano-4-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-2-methyl-5-sulfanylidene-1H-pyrrol-2-yl]methyl]-1H-pyrrol-3-yl]propanoate (PubChem CID 11800429) has the molecular formula C25H31N3O8S and a molecular weight of 533.60 g/mol. Its IUPAC name is methyl 3-[2-cyano-4-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-2-methyl-5-sulfanylidene-1H-pyrrol-2-yl]methyl]-1H-pyrrol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-cyano-4-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-2-methyl-5-sulfanylidene-1H-pyrrol-2-yl]methyl]-1H-pyrrol-3-yl]propanoate
PubChem CID11800429
Molecular FormulaC25H31N3O8S
Molecular Weight533.60 g/mol
Exact Mass533.18
IUPAC Namemethyl 3-[2-cyano-4-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-2-methyl-5-sulfanylidene-1H-pyrrol-2-yl]methyl]-1H-pyrrol-3-yl]propanoate
SMILESCOC(=O)CCC1=C(CC(=O)OC)C(C)(Cc2[nH]c(C#N)c(CCC(=O)OC)c2CC(=O)OC)NC1=S
InChIInChI=1S/C25H31N3O8S/c1-25(17(11-23(32)36-5)15(24(37)28-25)7-9-21(30)34-3)12-18-16(10-22(31)35-4)14(19(13-26)27-18)6-8-20(29)33-2/h27H,6-12H2,1-5H3,(H,28,37)
InChIKeyKYQOZEUNLMYOAM-UHFFFAOYSA-N
XLogP1.75
TPSA156.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.60
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-cyano-4-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-2-methyl-5-sulfanylidene-1H-pyrrol-2-yl]methyl]-1H-pyrrol-3-yl]propanoate?
The IUPAC name of methyl 3-[2-cyano-4-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-2-methyl-5-sulfanylidene-1H-pyrrol-2-yl]methyl]-1H-pyrrol-3-yl]propanoate (CID 11800429) is methyl 3-[2-cyano-4-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-2-methyl-5-sulfanylidene-1H-pyrrol-2-yl]methyl]-1H-pyrrol-3-yl]propanoate.
What is the SMILES notation for methyl 3-[2-cyano-4-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-2-methyl-5-sulfanylidene-1H-pyrrol-2-yl]methyl]-1H-pyrrol-3-yl]propanoate?
The canonical SMILES for methyl 3-[2-cyano-4-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-2-methyl-5-sulfanylidene-1H-pyrrol-2-yl]methyl]-1H-pyrrol-3-yl]propanoate is COC(=O)CCC1=C(CC(=O)OC)C(C)(Cc2[nH]c(C#N)c(CCC(=O)OC)c2CC(=O)OC)NC1=S.
What is the InChIKey of methyl 3-[2-cyano-4-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-2-methyl-5-sulfanylidene-1H-pyrrol-2-yl]methyl]-1H-pyrrol-3-yl]propanoate?
The InChIKey is KYQOZEUNLMYOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O8S/c1-25(17(11-23(32)36-5)15(24(37)28-25)7-9-21(30)34-3)12-18-16(10-22(31)35-4)14(19(13-26)27-18)6-8-20(29)33-2/h27H,6-12H2,1-5H3,(H,28,37).
What are the key properties of methyl 3-[2-cyano-4-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-2-methyl-5-sulfanylidene-1H-pyrrol-2-yl]methyl]-1H-pyrrol-3-yl]propanoate?
methyl 3-[2-cyano-4-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-2-methyl-5-sulfanylidene-1H-pyrrol-2-yl]methyl]-1H-pyrrol-3-yl]propanoate has a molecular weight of 533.60 g/mol, XLogP of 1.75, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-cyano-4-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-2-methyl-5-sulfanylidene-1H-pyrrol-2-yl]methyl]-1H-pyrrol-3-yl]propanoate is sourced from PubChem (CID 11800429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).