3-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-2-methyl-5-methylsulfanylpyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylic acid

C26H34N2O10S — CID 10578895

IUPAC3-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-2-methyl-5-methylsulfanylpyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylic acid
SMILESCOC(=O)CCC1=C(CC(=O)OC)C(C)(Cc2[nH]c(C(=O)O)c(CC(=O)OC)c2CCC(=O)OC)N=C1SC
InChIInChI=1S/C26H34N2O10S/c1-26(17(12-22(32)38-5)15(24(28-26)39-6)8-10-20(30)36-3)13-18-14(7-9-19(29)35-2)16(11-21(31)37-4)23(27-18)25(33)34/h27H,7-13H2,1-6H3,(H,33,34)
InChIKeyARHPFIDXICPBAI-UHFFFAOYSA-N
MW566.63 g/mol
LogP2.42
Rot. Bonds13

About 3-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-2-methyl-5-methylsulfanylpyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylic acid

3-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-2-methyl-5-methylsulfanylpyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 10578895) has the molecular formula C26H34N2O10S and a molecular weight of 566.63 g/mol. Its IUPAC name is 3-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-2-methyl-5-methylsulfanylpyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-2-methyl-5-methylsulfanylpyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylic acid
PubChem CID10578895
Molecular FormulaC26H34N2O10S
Molecular Weight566.63 g/mol
Exact Mass566.19
IUPAC Name3-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-2-methyl-5-methylsulfanylpyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylic acid
SMILESCOC(=O)CCC1=C(CC(=O)OC)C(C)(Cc2[nH]c(C(=O)O)c(CC(=O)OC)c2CCC(=O)OC)N=C1SC
InChIInChI=1S/C26H34N2O10S/c1-26(17(12-22(32)38-5)15(24(28-26)39-6)8-10-20(30)36-3)13-18-14(7-9-19(29)35-2)16(11-21(31)37-4)23(27-18)25(33)34/h27H,7-13H2,1-6H3,(H,33,34)
InChIKeyARHPFIDXICPBAI-UHFFFAOYSA-N
XLogP2.42
TPSA170.65 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.63
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-2-methyl-5-methylsulfanylpyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-2-methyl-5-methylsulfanylpyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylic acid (CID 10578895) is 3-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-2-methyl-5-methylsulfanylpyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-2-methyl-5-methylsulfanylpyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-2-methyl-5-methylsulfanylpyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylic acid is COC(=O)CCC1=C(CC(=O)OC)C(C)(Cc2[nH]c(C(=O)O)c(CC(=O)OC)c2CCC(=O)OC)N=C1SC.
What is the InChIKey of 3-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-2-methyl-5-methylsulfanylpyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is ARHPFIDXICPBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O10S/c1-26(17(12-22(32)38-5)15(24(28-26)39-6)8-10-20(30)36-3)13-18-14(7-9-19(29)35-2)16(11-21(31)37-4)23(27-18)25(33)34/h27H,7-13H2,1-6H3,(H,33,34).
What are the key properties of 3-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-2-methyl-5-methylsulfanylpyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylic acid?
3-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-2-methyl-5-methylsulfanylpyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 566.63 g/mol, XLogP of 2.42, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-2-methyl-5-methylsulfanylpyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 10578895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).