benzyl 4-(3-ethoxy-3-oxopropyl)-5-[[3-(3-ethoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate

C37H42N2O8 — CID 13220947

About benzyl 4-(3-ethoxy-3-oxopropyl)-5-[[3-(3-ethoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate

benzyl 4-(3-ethoxy-3-oxopropyl)-5-[[3-(3-ethoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate (PubChem CID 13220947) has the molecular formula C37H42N2O8 and a molecular weight of 642.75 g/mol. Its IUPAC name is benzyl 4-(3-ethoxy-3-oxopropyl)-5-[[3-(3-ethoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-(3-ethoxy-3-oxopropyl)-5-[[3-(3-ethoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
• PubChem CID: 13220947
• Molecular Formula: C37H42N2O8
• Molecular Weight: 642.75 g/mol
• Exact Mass: 642.29
• IUPAC Name: benzyl 4-(3-ethoxy-3-oxopropyl)-5-[[3-(3-ethoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
• SMILES: CCOC(=O)CCc1c(Cc2[nH]c(C(=O)OCc3ccccc3)c(C)c2CCC(=O)OCC)[nH]c(C(=O)OCc2ccccc2)c1C
• InChI: InChI=1S/C37H42N2O8/c1-5-44-32(40)19-17-28-24(3)34(36(42)46-22-26-13-9-7-10-14-26)38-30(28)21-31-29(18-20-33(41)45-6-2)25(4)35(39-31)37(43)47-23-27-15-11-8-12-16-27/h7-16,38-39H,5-6,17-23H2,1-4H3
• InChIKey: BXUFHTPOAYTAPX-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 136.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.75
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(3-ethoxy-3-oxopropyl)-5-[[3-(3-ethoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate?

The IUPAC name of benzyl 4-(3-ethoxy-3-oxopropyl)-5-[[3-(3-ethoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate (CID 13220947) is benzyl 4-(3-ethoxy-3-oxopropyl)-5-[[3-(3-ethoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate.

What is the SMILES notation for benzyl 4-(3-ethoxy-3-oxopropyl)-5-[[3-(3-ethoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate?

The canonical SMILES for benzyl 4-(3-ethoxy-3-oxopropyl)-5-[[3-(3-ethoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate is CCOC(=O)CCc1c(Cc2[nH]c(C(=O)OCc3ccccc3)c(C)c2CCC(=O)OCC)[nH]c(C(=O)OCc2ccccc2)c1C.

What is the InChIKey of benzyl 4-(3-ethoxy-3-oxopropyl)-5-[[3-(3-ethoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate?

The InChIKey is BXUFHTPOAYTAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N2O8/c1-5-44-32(40)19-17-28-24(3)34(36(42)46-22-26-13-9-7-10-14-26)38-30(28)21-31-29(18-20-33(41)45-6-2)25(4)35(39-31)37(43)47-23-27-15-11-8-12-16-27/h7-16,38-39H,5-6,17-23H2,1-4H3.

What are the key properties of benzyl 4-(3-ethoxy-3-oxopropyl)-5-[[3-(3-ethoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate?

benzyl 4-(3-ethoxy-3-oxopropyl)-5-[[3-(3-ethoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 642.75 g/mol, XLogP of 6.26, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-(3-ethoxy-3-oxopropyl)-5-[[3-(3-ethoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 13220947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).