(5R,6Z)-6-[(3S,4S)-3-(2-carboxylatoethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-3,4-dihydropyrrol-2-ylidene]-2-[(3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-3-methyl-4-oxo-1H-cyclopenta[b]pyrrole-5-carboxylate

C33H36N4O7-2 — CID 155903237

About (5R,6Z)-6-[(3S,4S)-3-(2-carboxylatoethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-3,4-dihydropyrrol-2-ylidene]-2-[(3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-3-methyl-4-oxo-1H-cyclopenta[b]pyrrole-5-carboxylate

(5R,6Z)-6-[(3S,4S)-3-(2-carboxylatoethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-3,4-dihydropyrrol-2-ylidene]-2-[(3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-3-methyl-4-oxo-1H-cyclopenta[b]pyrrole-5-carboxylate (PubChem CID 155903237) has the molecular formula C33H36N4O7-2 and a molecular weight of 600.67 g/mol. Its IUPAC name is (5R,6Z)-6-[(3S,4S)-3-(2-carboxylatoethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-3,4-dihydropyrrol-2-ylidene]-2-[(3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-3-methyl-4-oxo-1H-cyclopenta[b]pyrrole-5-carboxylate.

Molecular Properties

• Compound Name: (5R,6Z)-6-[(3S,4S)-3-(2-carboxylatoethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-3,4-dihydropyrrol-2-ylidene]-2-[(3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-3-methyl-4-oxo-1H-cyclopenta[b]pyrrole-5-carboxylate
• PubChem CID: 155903237
• Molecular Formula: C33H36N4O7-2
• Molecular Weight: 600.67 g/mol
• Exact Mass: 600.26
• IUPAC Name: (5R,6Z)-6-[(3S,4S)-3-(2-carboxylatoethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-3,4-dihydropyrrol-2-ylidene]-2-[(3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-3-methyl-4-oxo-1H-cyclopenta[b]pyrrole-5-carboxylate
• SMILES: C=CC1=C(C)C(CC2=N/C(=C3\c4[nH]c(CC5NC(=O)C(C)=C5CC)c(C)c4C(=O)[C@@H]3C(=O)[O-])[C@@H](CCC(=O)[O-])[C@@H]2C)NC1=O
• InChI: InChI=1S/C33H38N4O7/c1-7-17-15(5)31(41)37-23(17)12-22-16(6)25-29(35-22)26(27(30(25)40)33(43)44)28-19(9-10-24(38)39)14(4)20(34-28)11-21-13(3)18(8-2)32(42)36-21/h8,14,19,21,23,27,35H,2,7,9-12H2,1,3-6H3,(H,36,42)(H,37,41)(H,38,39)(H,43,44)/p-2/b28-26-/t14-,19-,21?,23?,27+/m0/s1
• InChIKey: DKRDLZLOHMLLPQ-ZGOOIZNUSA-L
• XLogP: 0.99
• TPSA: 183.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.67
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,6Z)-6-[(3S,4S)-3-(2-carboxylatoethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-3,4-dihydropyrrol-2-ylidene]-2-[(3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-3-methyl-4-oxo-1H-cyclopenta[b]pyrrole-5-carboxylate?

The IUPAC name of (5R,6Z)-6-[(3S,4S)-3-(2-carboxylatoethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-3,4-dihydropyrrol-2-ylidene]-2-[(3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-3-methyl-4-oxo-1H-cyclopenta[b]pyrrole-5-carboxylate (CID 155903237) is (5R,6Z)-6-[(3S,4S)-3-(2-carboxylatoethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-3,4-dihydropyrrol-2-ylidene]-2-[(3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-3-methyl-4-oxo-1H-cyclopenta[b]pyrrole-5-carboxylate.

What is the SMILES notation for (5R,6Z)-6-[(3S,4S)-3-(2-carboxylatoethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-3,4-dihydropyrrol-2-ylidene]-2-[(3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-3-methyl-4-oxo-1H-cyclopenta[b]pyrrole-5-carboxylate?

The canonical SMILES for (5R,6Z)-6-[(3S,4S)-3-(2-carboxylatoethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-3,4-dihydropyrrol-2-ylidene]-2-[(3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-3-methyl-4-oxo-1H-cyclopenta[b]pyrrole-5-carboxylate is C=CC1=C(C)C(CC2=N/C(=C3\c4[nH]c(CC5NC(=O)C(C)=C5CC)c(C)c4C(=O)[C@@H]3C(=O)[O-])[C@@H](CCC(=O)[O-])[C@@H]2C)NC1=O.

What is the InChIKey of (5R,6Z)-6-[(3S,4S)-3-(2-carboxylatoethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-3,4-dihydropyrrol-2-ylidene]-2-[(3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-3-methyl-4-oxo-1H-cyclopenta[b]pyrrole-5-carboxylate?

The InChIKey is DKRDLZLOHMLLPQ-ZGOOIZNUSA-L. The full InChI is InChI=1S/C33H38N4O7/c1-7-17-15(5)31(41)37-23(17)12-22-16(6)25-29(35-22)26(27(30(25)40)33(43)44)28-19(9-10-24(38)39)14(4)20(34-28)11-21-13(3)18(8-2)32(42)36-21/h8,14,19,21,23,27,35H,2,7,9-12H2,1,3-6H3,(H,36,42)(H,37,41)(H,38,39)(H,43,44)/p-2/b28-26-/t14-,19-,21?,23?,27+/m0/s1.

What are the key properties of (5R,6Z)-6-[(3S,4S)-3-(2-carboxylatoethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-3,4-dihydropyrrol-2-ylidene]-2-[(3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-3-methyl-4-oxo-1H-cyclopenta[b]pyrrole-5-carboxylate?

(5R,6Z)-6-[(3S,4S)-3-(2-carboxylatoethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-3,4-dihydropyrrol-2-ylidene]-2-[(3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-3-methyl-4-oxo-1H-cyclopenta[b]pyrrole-5-carboxylate has a molecular weight of 600.67 g/mol, XLogP of 0.99, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6Z)-6-[(3S,4S)-3-(2-carboxylatoethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-3,4-dihydropyrrol-2-ylidene]-2-[(3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-3-methyl-4-oxo-1H-cyclopenta[b]pyrrole-5-carboxylate is sourced from PubChem (CID 155903237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).