benzyl 4-ethyl-5-[[5-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3-methyl-4-(2,2,2-trichloroacetyl)-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate

C39H40Cl3N3O5 — CID 10876362

About benzyl 4-ethyl-5-[[5-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3-methyl-4-(2,2,2-trichloroacetyl)-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate

benzyl 4-ethyl-5-[[5-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3-methyl-4-(2,2,2-trichloroacetyl)-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate (PubChem CID 10876362) has the molecular formula C39H40Cl3N3O5 and a molecular weight of 737.12 g/mol. Its IUPAC name is benzyl 4-ethyl-5-[[5-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3-methyl-4-(2,2,2-trichloroacetyl)-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-ethyl-5-[[5-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3-methyl-4-(2,2,2-trichloroacetyl)-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
• PubChem CID: 10876362
• Molecular Formula: C39H40Cl3N3O5
• Molecular Weight: 737.12 g/mol
• Exact Mass: 735.20
• IUPAC Name: benzyl 4-ethyl-5-[[5-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3-methyl-4-(2,2,2-trichloroacetyl)-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
• SMILES: CCc1c(Cc2[nH]c(Cc3[nH]c(C(=O)OCc4ccccc4)c(C)c3CC)c(C(=O)C(Cl)(Cl)Cl)c2C)[nH]c(C(=O)OCc2ccccc2)c1C
• InChI: InChI=1S/C39H40Cl3N3O5/c1-6-27-22(3)34(37(47)49-20-25-14-10-8-11-15-25)44-30(27)18-29-24(5)33(36(46)39(40,41)42)32(43-29)19-31-28(7-2)23(4)35(45-31)38(48)50-21-26-16-12-9-13-17-26/h8-17,43-45H,6-7,18-21H2,1-5H3
• InChIKey: BIJGKNOFPXFHGI-UHFFFAOYSA-N
• XLogP: 9.17
• TPSA: 117.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.12
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzyl 4-ethyl-5-[[5-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3-methyl-4-(2,2,2-trichloroacetyl)-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate (CID 10876362) is benzyl 4-ethyl-5-[[5-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3-methyl-4-(2,2,2-trichloroacetyl)-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate.

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

The canonical SMILES for benzyl 4-ethyl-5-[[5-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3-methyl-4-(2,2,2-trichloroacetyl)-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate is CCc1c(Cc2[nH]c(Cc3[nH]c(C(=O)OCc4ccccc4)c(C)c3CC)c(C(=O)C(Cl)(Cl)Cl)c2C)[nH]c(C(=O)OCc2ccccc2)c1C.

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

The InChIKey is BIJGKNOFPXFHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40Cl3N3O5/c1-6-27-22(3)34(37(47)49-20-25-14-10-8-11-15-25)44-30(27)18-29-24(5)33(36(46)39(40,41)42)32(43-29)19-31-28(7-2)23(4)35(45-31)38(48)50-21-26-16-12-9-13-17-26/h8-17,43-45H,6-7,18-21H2,1-5H3.

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

benzyl 4-ethyl-5-[[5-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3-methyl-4-(2,2,2-trichloroacetyl)-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 737.12 g/mol, XLogP of 9.17, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-ethyl-5-[[5-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3-methyl-4-(2,2,2-trichloroacetyl)-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 10876362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).