benzyl 5-[5-(acetyloxymethyl)-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carbonyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate

C34H38N2O13 — CID 10747108

About benzyl 5-[5-(acetyloxymethyl)-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carbonyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate

benzyl 5-[5-(acetyloxymethyl)-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carbonyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate (PubChem CID 10747108) has the molecular formula C34H38N2O13 and a molecular weight of 682.68 g/mol. Its IUPAC name is benzyl 5-[5-(acetyloxymethyl)-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carbonyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: benzyl 5-[5-(acetyloxymethyl)-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carbonyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate
• PubChem CID: 10747108
• Molecular Formula: C34H38N2O13
• Molecular Weight: 682.68 g/mol
• Exact Mass: 682.24
• IUPAC Name: benzyl 5-[5-(acetyloxymethyl)-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carbonyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate
• SMILES: COC(=O)CCc1c(C(=O)c2[nH]c(C(=O)OCc3ccccc3)c(CCC(=O)OC)c2CC(=O)OC)[nH]c(COC(C)=O)c1CC(=O)OC
• InChI: InChI=1S/C34H38N2O13/c1-19(37)48-18-25-23(15-28(40)46-4)21(11-13-26(38)44-2)30(35-25)33(42)31-24(16-29(41)47-5)22(12-14-27(39)45-3)32(36-31)34(43)49-17-20-9-7-6-8-10-20/h6-10,35-36H,11-18H2,1-5H3
• InChIKey: MZRONOOSLSWOGH-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 206.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.68
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[5-(acetyloxymethyl)-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carbonyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate?

The IUPAC name of benzyl 5-[5-(acetyloxymethyl)-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carbonyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate (CID 10747108) is benzyl 5-[5-(acetyloxymethyl)-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carbonyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate.

What is the SMILES notation for benzyl 5-[5-(acetyloxymethyl)-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carbonyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate?

The canonical SMILES for benzyl 5-[5-(acetyloxymethyl)-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carbonyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate is COC(=O)CCc1c(C(=O)c2[nH]c(C(=O)OCc3ccccc3)c(CCC(=O)OC)c2CC(=O)OC)[nH]c(COC(C)=O)c1CC(=O)OC.

What is the InChIKey of benzyl 5-[5-(acetyloxymethyl)-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carbonyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate?

The InChIKey is MZRONOOSLSWOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O13/c1-19(37)48-18-25-23(15-28(40)46-4)21(11-13-26(38)44-2)30(35-25)33(42)31-24(16-29(41)47-5)22(12-14-27(39)45-3)32(36-31)34(43)49-17-20-9-7-6-8-10-20/h6-10,35-36H,11-18H2,1-5H3.

What are the key properties of benzyl 5-[5-(acetyloxymethyl)-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carbonyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate?

benzyl 5-[5-(acetyloxymethyl)-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carbonyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate has a molecular weight of 682.68 g/mol, XLogP of 2.64, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 5-[5-(acetyloxymethyl)-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carbonyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 10747108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).