3-[(3S,4S,5Z)-5-[(4-ethenyl-3-methyl-5-oxido-1H-pyrrol-2-yl)methylidene]-2-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-yl]-4-methyl-3,4-dihydropyrrol-3-yl]propanoate

C35H36N4O7-2 — CID 135956779

About 3-[(3S,4S,5Z)-5-[(4-ethenyl-3-methyl-5-oxido-1H-pyrrol-2-yl)methylidene]-2-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-yl]-4-methyl-3,4-dihydropyrrol-3-yl]propanoate

3-[(3S,4S,5Z)-5-[(4-ethenyl-3-methyl-5-oxido-1H-pyrrol-2-yl)methylidene]-2-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-yl]-4-methyl-3,4-dihydropyrrol-3-yl]propanoate (PubChem CID 135956779) has the molecular formula C35H36N4O7-2 and a molecular weight of 624.69 g/mol. Its IUPAC name is 3-[(3S,4S,5Z)-5-[(4-ethenyl-3-methyl-5-oxido-1H-pyrrol-2-yl)methylidene]-2-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-yl]-4-methyl-3,4-dihydropyrrol-3-yl]propanoate.

Molecular Properties

• Compound Name: 3-[(3S,4S,5Z)-5-[(4-ethenyl-3-methyl-5-oxido-1H-pyrrol-2-yl)methylidene]-2-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-yl]-4-methyl-3,4-dihydropyrrol-3-yl]propanoate
• PubChem CID: 135956779
• Molecular Formula: C35H36N4O7-2
• Molecular Weight: 624.69 g/mol
• Exact Mass: 624.26
• IUPAC Name: 3-[(3S,4S,5Z)-5-[(4-ethenyl-3-methyl-5-oxido-1H-pyrrol-2-yl)methylidene]-2-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-yl]-4-methyl-3,4-dihydropyrrol-3-yl]propanoate
• SMILES: C=Cc1c([O-])[nH]c(/C=C2\N=C(C3=C(C(=O)OC)C(=O)c4c3[nH]c(Cc3[nH]c(C=O)c(C)c3CC)c4C)[C@@H](CCC(=O)[O-])[C@@H]2C)c1C
• InChI: InChI=1S/C35H38N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,12,14,17,21,36,38-39,44H,2,8,10-11,13H2,1,3-7H3,(H,41,42)/p-2/b22-12-/t17-,21-/m0/s1
• InChIKey: XQBVWOLFCFRHJB-JBJATVMBSA-L
• XLogP: 3.68
• TPSA: 183.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.69
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4S,5Z)-5-[(4-ethenyl-3-methyl-5-oxido-1H-pyrrol-2-yl)methylidene]-2-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-yl]-4-methyl-3,4-dihydropyrrol-3-yl]propanoate?

The IUPAC name of 3-[(3S,4S,5Z)-5-[(4-ethenyl-3-methyl-5-oxido-1H-pyrrol-2-yl)methylidene]-2-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-yl]-4-methyl-3,4-dihydropyrrol-3-yl]propanoate (CID 135956779) is 3-[(3S,4S,5Z)-5-[(4-ethenyl-3-methyl-5-oxido-1H-pyrrol-2-yl)methylidene]-2-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-yl]-4-methyl-3,4-dihydropyrrol-3-yl]propanoate.

What is the SMILES notation for 3-[(3S,4S,5Z)-5-[(4-ethenyl-3-methyl-5-oxido-1H-pyrrol-2-yl)methylidene]-2-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-yl]-4-methyl-3,4-dihydropyrrol-3-yl]propanoate?

The canonical SMILES for 3-[(3S,4S,5Z)-5-[(4-ethenyl-3-methyl-5-oxido-1H-pyrrol-2-yl)methylidene]-2-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-yl]-4-methyl-3,4-dihydropyrrol-3-yl]propanoate is C=Cc1c([O-])[nH]c(/C=C2\N=C(C3=C(C(=O)OC)C(=O)c4c3[nH]c(Cc3[nH]c(C=O)c(C)c3CC)c4C)[C@@H](CCC(=O)[O-])[C@@H]2C)c1C.

What is the InChIKey of 3-[(3S,4S,5Z)-5-[(4-ethenyl-3-methyl-5-oxido-1H-pyrrol-2-yl)methylidene]-2-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-yl]-4-methyl-3,4-dihydropyrrol-3-yl]propanoate?

The InChIKey is XQBVWOLFCFRHJB-JBJATVMBSA-L. The full InChI is InChI=1S/C35H38N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,12,14,17,21,36,38-39,44H,2,8,10-11,13H2,1,3-7H3,(H,41,42)/p-2/b22-12-/t17-,21-/m0/s1.

What are the key properties of 3-[(3S,4S,5Z)-5-[(4-ethenyl-3-methyl-5-oxido-1H-pyrrol-2-yl)methylidene]-2-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-yl]-4-methyl-3,4-dihydropyrrol-3-yl]propanoate?

3-[(3S,4S,5Z)-5-[(4-ethenyl-3-methyl-5-oxido-1H-pyrrol-2-yl)methylidene]-2-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-yl]-4-methyl-3,4-dihydropyrrol-3-yl]propanoate has a molecular weight of 624.69 g/mol, XLogP of 3.68, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,4S,5Z)-5-[(4-ethenyl-3-methyl-5-oxido-1H-pyrrol-2-yl)methylidene]-2-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-yl]-4-methyl-3,4-dihydropyrrol-3-yl]propanoate is sourced from PubChem (CID 135956779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).