methyl 3-[(2Z,5E)-5-[[3-ethenyl-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-oxopyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate

C35H38N4O6 — CID 6443735

About methyl 3-[(2Z,5E)-5-[[3-ethenyl-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-oxopyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate

methyl 3-[(2Z,5E)-5-[[3-ethenyl-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-oxopyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate (PubChem CID 6443735) has the molecular formula C35H38N4O6 and a molecular weight of 610.71 g/mol. Its IUPAC name is methyl 3-[(2Z,5E)-5-[[3-ethenyl-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-oxopyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(2Z,5E)-5-[[3-ethenyl-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-oxopyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate
• PubChem CID: 6443735
• Molecular Formula: C35H38N4O6
• Molecular Weight: 610.71 g/mol
• Exact Mass: 610.28
• IUPAC Name: methyl 3-[(2Z,5E)-5-[[3-ethenyl-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-oxopyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate
• SMILES: C=CC1=C(C)C(=O)N/C1=C\c1[nH]c(/C=c2/[nH]/c(=C\C3=NC(=O)C(C)=C3CCC(=O)OC)c(CCC(=O)OC)c2C)c(C=C)c1C
• InChI: InChI=1S/C35H38N4O6/c1-9-22-18(3)26(16-29-23(10-2)20(5)34(42)38-29)36-28(22)15-27-19(4)24(11-13-32(40)44-7)30(37-27)17-31-25(12-14-33(41)45-8)21(6)35(43)39-31/h9-10,15-17,36-37H,1-2,11-14H2,3-8H3,(H,38,42)/b27-15+,29-16-,30-17-
• InChIKey: IOYRBKSAXKNGRX-JCGXZZKOSA-N
• XLogP: 3.54
• TPSA: 142.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.71
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2Z,5E)-5-[[3-ethenyl-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-oxopyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate?

The IUPAC name of methyl 3-[(2Z,5E)-5-[[3-ethenyl-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-oxopyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate (CID 6443735) is methyl 3-[(2Z,5E)-5-[[3-ethenyl-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-oxopyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate.

What is the SMILES notation for methyl 3-[(2Z,5E)-5-[[3-ethenyl-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-oxopyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate?

The canonical SMILES for methyl 3-[(2Z,5E)-5-[[3-ethenyl-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-oxopyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate is C=CC1=C(C)C(=O)N/C1=C\c1[nH]c(/C=c2/[nH]/c(=C\C3=NC(=O)C(C)=C3CCC(=O)OC)c(CCC(=O)OC)c2C)c(C=C)c1C.

What is the InChIKey of methyl 3-[(2Z,5E)-5-[[3-ethenyl-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-oxopyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate?

The InChIKey is IOYRBKSAXKNGRX-JCGXZZKOSA-N. The full InChI is InChI=1S/C35H38N4O6/c1-9-22-18(3)26(16-29-23(10-2)20(5)34(42)38-29)36-28(22)15-27-19(4)24(11-13-32(40)44-7)30(37-27)17-31-25(12-14-33(41)45-8)21(6)35(43)39-31/h9-10,15-17,36-37H,1-2,11-14H2,3-8H3,(H,38,42)/b27-15+,29-16-,30-17-.

What are the key properties of methyl 3-[(2Z,5E)-5-[[3-ethenyl-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-oxopyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate?

methyl 3-[(2Z,5E)-5-[[3-ethenyl-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-oxopyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate has a molecular weight of 610.71 g/mol, XLogP of 3.54, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(2Z,5E)-5-[[3-ethenyl-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-oxopyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate is sourced from PubChem (CID 6443735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).