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

C44H51N3O16S — CID 10795829

IUPAC3-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-2-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-5-sulfanylidene-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylic acid
SMILESCOC(=O)CCC1=C(CC(=O)OC)C(Cc2[nH]c(C(=O)O)c(CC(=O)OC)c2CCC(=O)OC)(Cc2[nH]c(C(=O)OCc3ccccc3)c(CCC(=O)OC)c2CC(=O)OC)NC1=S
InChIInChI=1S/C44H51N3O16S/c1-57-33(48)15-12-25-29(19-37(52)61-5)39(42(54)55)45-31(25)21-44(30(20-38(53)62-6)27(41(64)47-44)14-17-35(50)59-3)22-32-28(18-36(51)60-4)26(13-16-34(49)58-2)40(46-32)43(56)63-23-24-10-8-7-9-11-24/h7-11,45-46H,12-23H2,1-6H3,(H,47,64)(H,54,55)
InChIKeyLYAUGXGUXANAFE-UHFFFAOYSA-N
MW909.96 g/mol
LogP3.31
Rot. Bonds23

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

3-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-2-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-5-sulfanylidene-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 10795829) has the molecular formula C44H51N3O16S and a molecular weight of 909.96 g/mol. Its IUPAC name is 3-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-2-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-5-sulfanylidene-1H-pyrrol-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)-2-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-5-sulfanylidene-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylic acid
PubChem CID10795829
Molecular FormulaC44H51N3O16S
Molecular Weight909.96 g/mol
Exact Mass909.30
IUPAC Name3-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-2-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-5-sulfanylidene-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylic acid
SMILESCOC(=O)CCC1=C(CC(=O)OC)C(Cc2[nH]c(C(=O)O)c(CC(=O)OC)c2CCC(=O)OC)(Cc2[nH]c(C(=O)OCc3ccccc3)c(CCC(=O)OC)c2CC(=O)OC)NC1=S
InChIInChI=1S/C44H51N3O16S/c1-57-33(48)15-12-25-29(19-37(52)61-5)39(42(54)55)45-31(25)21-44(30(20-38(53)62-6)27(41(64)47-44)14-17-35(50)59-3)22-32-28(18-36(51)60-4)26(13-16-34(49)58-2)40(46-32)43(56)63-23-24-10-8-7-9-11-24/h7-11,45-46H,12-23H2,1-6H3,(H,47,64)(H,54,55)
InChIKeyLYAUGXGUXANAFE-UHFFFAOYSA-N
XLogP3.31
TPSA265.01 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.96
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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 3-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-2-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-5-sulfanylidene-1H-pyrrol-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)-2-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-5-sulfanylidene-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylic acid (CID 10795829) is 3-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-2-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-5-sulfanylidene-1H-pyrrol-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)-2-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-5-sulfanylidene-1H-pyrrol-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)-2-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-5-sulfanylidene-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylic acid is COC(=O)CCC1=C(CC(=O)OC)C(Cc2[nH]c(C(=O)O)c(CC(=O)OC)c2CCC(=O)OC)(Cc2[nH]c(C(=O)OCc3ccccc3)c(CCC(=O)OC)c2CC(=O)OC)NC1=S.
What is the InChIKey of 3-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-2-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-5-sulfanylidene-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is LYAUGXGUXANAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51N3O16S/c1-57-33(48)15-12-25-29(19-37(52)61-5)39(42(54)55)45-31(25)21-44(30(20-38(53)62-6)27(41(64)47-44)14-17-35(50)59-3)22-32-28(18-36(51)60-4)26(13-16-34(49)58-2)40(46-32)43(56)63-23-24-10-8-7-9-11-24/h7-11,45-46H,12-23H2,1-6H3,(H,47,64)(H,54,55).
What are the key properties of 3-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-2-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-5-sulfanylidene-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylic acid?
3-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-2-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-5-sulfanylidene-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 909.96 g/mol, XLogP of 3.31, 23 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-2-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-5-sulfanylidene-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 10795829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).