5-[[5-carboxy-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]-(2,5-dimethoxyphenyl)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid

C29H34N2O10 — CID 100961970

IUPAC5-[[5-carboxy-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]-(2,5-dimethoxyphenyl)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid
SMILESCOC(=O)CCc1c(C(c2cc(OC)ccc2OC)c2[nH]c(C(=O)O)c(C)c2CCC(=O)OC)[nH]c(C(=O)O)c1C
InChIInChI=1S/C29H34N2O10/c1-14-17(8-11-21(32)40-5)26(30-24(14)28(34)35)23(19-13-16(38-3)7-10-20(19)39-4)27-18(9-12-22(33)41-6)15(2)25(31-27)29(36)37/h7,10,13,23,30-31H,8-9,11-12H2,1-6H3,(H,34,35)(H,36,37)
InChIKeyOPTCKZHROPHZKX-UHFFFAOYSA-N
MW570.60 g/mol
LogP3.76
Rot. Bonds13

About 5-[[5-carboxy-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]-(2,5-dimethoxyphenyl)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid

5-[[5-carboxy-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]-(2,5-dimethoxyphenyl)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid (PubChem CID 100961970) has the molecular formula C29H34N2O10 and a molecular weight of 570.60 g/mol. Its IUPAC name is 5-[[5-carboxy-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]-(2,5-dimethoxyphenyl)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[5-carboxy-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]-(2,5-dimethoxyphenyl)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid
PubChem CID100961970
Molecular FormulaC29H34N2O10
Molecular Weight570.60 g/mol
Exact Mass570.22
IUPAC Name5-[[5-carboxy-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]-(2,5-dimethoxyphenyl)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid
SMILESCOC(=O)CCc1c(C(c2cc(OC)ccc2OC)c2[nH]c(C(=O)O)c(C)c2CCC(=O)OC)[nH]c(C(=O)O)c1C
InChIInChI=1S/C29H34N2O10/c1-14-17(8-11-21(32)40-5)26(30-24(14)28(34)35)23(19-13-16(38-3)7-10-20(19)39-4)27-18(9-12-22(33)41-6)15(2)25(31-27)29(36)37/h7,10,13,23,30-31H,8-9,11-12H2,1-6H3,(H,34,35)(H,36,37)
InChIKeyOPTCKZHROPHZKX-UHFFFAOYSA-N
XLogP3.76
TPSA177.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.60
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-carboxy-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]-(2,5-dimethoxyphenyl)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-[[5-carboxy-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]-(2,5-dimethoxyphenyl)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid (CID 100961970) is 5-[[5-carboxy-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]-(2,5-dimethoxyphenyl)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-[[5-carboxy-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]-(2,5-dimethoxyphenyl)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-[[5-carboxy-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]-(2,5-dimethoxyphenyl)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid is COC(=O)CCc1c(C(c2cc(OC)ccc2OC)c2[nH]c(C(=O)O)c(C)c2CCC(=O)OC)[nH]c(C(=O)O)c1C.
What is the InChIKey of 5-[[5-carboxy-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]-(2,5-dimethoxyphenyl)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is OPTCKZHROPHZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O10/c1-14-17(8-11-21(32)40-5)26(30-24(14)28(34)35)23(19-13-16(38-3)7-10-20(19)39-4)27-18(9-12-22(33)41-6)15(2)25(31-27)29(36)37/h7,10,13,23,30-31H,8-9,11-12H2,1-6H3,(H,34,35)(H,36,37).
What are the key properties of 5-[[5-carboxy-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]-(2,5-dimethoxyphenyl)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid?
5-[[5-carboxy-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]-(2,5-dimethoxyphenyl)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 570.60 g/mol, XLogP of 3.76, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-carboxy-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]-(2,5-dimethoxyphenyl)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 100961970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).