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

C34H47N3O8 — CID 10746518

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

5-[[5-[(5-carboxy-3,4-diethyl-1H-pyrrol-2-yl)methyl]-3,4-bis(3-ethoxy-3-oxopropyl)-1H-pyrrol-2-yl]methyl]-3,4-diethyl-1H-pyrrole-2-carboxylic acid (PubChem CID 10746518) has the molecular formula C34H47N3O8 and a molecular weight of 625.76 g/mol. Its IUPAC name is 5-[[5-[(5-carboxy-3,4-diethyl-1H-pyrrol-2-yl)methyl]-3,4-bis(3-ethoxy-3-oxopropyl)-1H-pyrrol-2-yl]methyl]-3,4-diethyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[5-[(5-carboxy-3,4-diethyl-1H-pyrrol-2-yl)methyl]-3,4-bis(3-ethoxy-3-oxopropyl)-1H-pyrrol-2-yl]methyl]-3,4-diethyl-1H-pyrrole-2-carboxylic acid
• PubChem CID: 10746518
• Molecular Formula: C34H47N3O8
• Molecular Weight: 625.76 g/mol
• Exact Mass: 625.34
• IUPAC Name: 5-[[5-[(5-carboxy-3,4-diethyl-1H-pyrrol-2-yl)methyl]-3,4-bis(3-ethoxy-3-oxopropyl)-1H-pyrrol-2-yl]methyl]-3,4-diethyl-1H-pyrrole-2-carboxylic acid
• SMILES: CCOC(=O)CCc1c(Cc2[nH]c(C(=O)O)c(CC)c2CC)[nH]c(Cc2[nH]c(C(=O)O)c(CC)c2CC)c1CCC(=O)OCC
• InChI: InChI=1S/C34H47N3O8/c1-7-19-21(9-3)31(33(40)41)36-25(19)17-27-23(13-15-29(38)44-11-5)24(14-16-30(39)45-12-6)28(35-27)18-26-20(8-2)22(10-4)32(37-26)34(42)43/h35-37H,7-18H2,1-6H3,(H,40,41)(H,42,43)
• InChIKey: RSESRNUNGIDERI-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 174.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.76
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[(5-carboxy-3,4-diethyl-1H-pyrrol-2-yl)methyl]-3,4-bis(3-ethoxy-3-oxopropyl)-1H-pyrrol-2-yl]methyl]-3,4-diethyl-1H-pyrrole-2-carboxylic acid?

The IUPAC name of 5-[[5-[(5-carboxy-3,4-diethyl-1H-pyrrol-2-yl)methyl]-3,4-bis(3-ethoxy-3-oxopropyl)-1H-pyrrol-2-yl]methyl]-3,4-diethyl-1H-pyrrole-2-carboxylic acid (CID 10746518) is 5-[[5-[(5-carboxy-3,4-diethyl-1H-pyrrol-2-yl)methyl]-3,4-bis(3-ethoxy-3-oxopropyl)-1H-pyrrol-2-yl]methyl]-3,4-diethyl-1H-pyrrole-2-carboxylic acid.

What is the SMILES notation for 5-[[5-[(5-carboxy-3,4-diethyl-1H-pyrrol-2-yl)methyl]-3,4-bis(3-ethoxy-3-oxopropyl)-1H-pyrrol-2-yl]methyl]-3,4-diethyl-1H-pyrrole-2-carboxylic acid?

The canonical SMILES for 5-[[5-[(5-carboxy-3,4-diethyl-1H-pyrrol-2-yl)methyl]-3,4-bis(3-ethoxy-3-oxopropyl)-1H-pyrrol-2-yl]methyl]-3,4-diethyl-1H-pyrrole-2-carboxylic acid is CCOC(=O)CCc1c(Cc2[nH]c(C(=O)O)c(CC)c2CC)[nH]c(Cc2[nH]c(C(=O)O)c(CC)c2CC)c1CCC(=O)OCC.

What is the InChIKey of 5-[[5-[(5-carboxy-3,4-diethyl-1H-pyrrol-2-yl)methyl]-3,4-bis(3-ethoxy-3-oxopropyl)-1H-pyrrol-2-yl]methyl]-3,4-diethyl-1H-pyrrole-2-carboxylic acid?

The InChIKey is RSESRNUNGIDERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N3O8/c1-7-19-21(9-3)31(33(40)41)36-25(19)17-27-23(13-15-29(38)44-11-5)24(14-16-30(39)45-12-6)28(35-27)18-26-20(8-2)22(10-4)32(37-26)34(42)43/h35-37H,7-18H2,1-6H3,(H,40,41)(H,42,43).

What are the key properties of 5-[[5-[(5-carboxy-3,4-diethyl-1H-pyrrol-2-yl)methyl]-3,4-bis(3-ethoxy-3-oxopropyl)-1H-pyrrol-2-yl]methyl]-3,4-diethyl-1H-pyrrole-2-carboxylic acid?

5-[[5-[(5-carboxy-3,4-diethyl-1H-pyrrol-2-yl)methyl]-3,4-bis(3-ethoxy-3-oxopropyl)-1H-pyrrol-2-yl]methyl]-3,4-diethyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 625.76 g/mol, XLogP of 5.49, 18 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[(5-carboxy-3,4-diethyl-1H-pyrrol-2-yl)methyl]-3,4-bis(3-ethoxy-3-oxopropyl)-1H-pyrrol-2-yl]methyl]-3,4-diethyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 10746518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).