benzyl 5-[[5-iodo-3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-1H-pyrrol-2-yl]methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate

C31H35IN2O10 — CID 10055672

About benzyl 5-[[5-iodo-3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-1H-pyrrol-2-yl]methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate

benzyl 5-[[5-iodo-3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-1H-pyrrol-2-yl]methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate (PubChem CID 10055672) has the molecular formula C31H35IN2O10 and a molecular weight of 722.53 g/mol. Its IUPAC name is benzyl 5-[[5-iodo-3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-1H-pyrrol-2-yl]methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: benzyl 5-[[5-iodo-3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-1H-pyrrol-2-yl]methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate
• PubChem CID: 10055672
• Molecular Formula: C31H35IN2O10
• Molecular Weight: 722.53 g/mol
• Exact Mass: 722.13
• IUPAC Name: benzyl 5-[[5-iodo-3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-1H-pyrrol-2-yl]methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate
• SMILES: COC(=O)CCc1c(I)[nH]c(Cc2[nH]c(C(=O)OCc3ccccc3)c(CCC(=O)OC)c2CC(=O)OC)c1CC(=O)OC
• InChI: InChI=1S/C31H35IN2O10/c1-40-25(35)12-10-19-21(14-27(37)42-3)23(33-29(19)31(39)44-17-18-8-6-5-7-9-18)16-24-22(15-28(38)43-4)20(30(32)34-24)11-13-26(36)41-2/h5-9,33-34H,10-17H2,1-4H3
• InChIKey: XARVVVSPIUKLSH-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 163.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	722.53
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzyl 5-[[5-iodo-3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-1H-pyrrol-2-yl]methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate (CID 10055672) is benzyl 5-[[5-iodo-3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-1H-pyrrol-2-yl]methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate.

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

The canonical SMILES for benzyl 5-[[5-iodo-3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-1H-pyrrol-2-yl]methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate is COC(=O)CCc1c(I)[nH]c(Cc2[nH]c(C(=O)OCc3ccccc3)c(CCC(=O)OC)c2CC(=O)OC)c1CC(=O)OC.

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

The InChIKey is XARVVVSPIUKLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35IN2O10/c1-40-25(35)12-10-19-21(14-27(37)42-3)23(33-29(19)31(39)44-17-18-8-6-5-7-9-18)16-24-22(15-28(38)43-4)20(30(32)34-24)11-13-26(36)41-2/h5-9,33-34H,10-17H2,1-4H3.

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

benzyl 5-[[5-iodo-3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-1H-pyrrol-2-yl]methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate has a molecular weight of 722.53 g/mol, XLogP of 3.54, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 5-[[5-iodo-3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-1H-pyrrol-2-yl]methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 10055672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).