3-[(2R)-2-[[5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(2R,3E,4S)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methyl-2H-pyrrol-3-yl]propanoic acid

C34H44N4O6 — CID 163185999

About 3-[(2R)-2-[[5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(2R,3E,4S)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methyl-2H-pyrrol-3-yl]propanoic acid

3-[(2R)-2-[[5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(2R,3E,4S)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methyl-2H-pyrrol-3-yl]propanoic acid (PubChem CID 163185999) has the molecular formula C34H44N4O6 and a molecular weight of 604.75 g/mol. Its IUPAC name is 3-[(2R)-2-[[5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(2R,3E,4S)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methyl-2H-pyrrol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2R)-2-[[5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(2R,3E,4S)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methyl-2H-pyrrol-3-yl]propanoic acid
• PubChem CID: 163185999
• Molecular Formula: C34H44N4O6
• Molecular Weight: 604.75 g/mol
• Exact Mass: 604.33
• IUPAC Name: 3-[(2R)-2-[[5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(2R,3E,4S)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methyl-2H-pyrrol-3-yl]propanoic acid
• SMILES: C=CC1=C(C)[C@@H](Cc2[nH]c(C[C@H]3N=C(C[C@H]4NC(=O)[C@@H](C)/C4=C\C)C(C)=C3CCC(=O)O)c(CCC(=O)OC)c2C)NC1=O
• InChI: InChI=1S/C34H44N4O6/c1-8-21-20(6)33(42)38-28(21)15-26-18(4)23(10-12-31(39)40)29(36-26)16-30-24(11-13-32(41)44-7)19(5)25(35-30)14-27-17(3)22(9-2)34(43)37-27/h8-9,20,27-29,35H,2,10-16H2,1,3-7H3,(H,37,43)(H,38,42)(H,39,40)/b21-8+/t20-,27+,28+,29+/m0/s1
• InChIKey: XTNZLKUYDIUWHZ-QYHPPSIXSA-N
• XLogP: 3.99
• TPSA: 149.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.75
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[[5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(2R,3E,4S)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methyl-2H-pyrrol-3-yl]propanoic acid?

The IUPAC name of 3-[(2R)-2-[[5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(2R,3E,4S)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methyl-2H-pyrrol-3-yl]propanoic acid (CID 163185999) is 3-[(2R)-2-[[5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(2R,3E,4S)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methyl-2H-pyrrol-3-yl]propanoic acid.

What is the SMILES notation for 3-[(2R)-2-[[5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(2R,3E,4S)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methyl-2H-pyrrol-3-yl]propanoic acid?

The canonical SMILES for 3-[(2R)-2-[[5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(2R,3E,4S)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methyl-2H-pyrrol-3-yl]propanoic acid is C=CC1=C(C)[C@@H](Cc2[nH]c(C[C@H]3N=C(C[C@H]4NC(=O)[C@@H](C)/C4=C\C)C(C)=C3CCC(=O)O)c(CCC(=O)OC)c2C)NC1=O.

What is the InChIKey of 3-[(2R)-2-[[5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(2R,3E,4S)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methyl-2H-pyrrol-3-yl]propanoic acid?

The InChIKey is XTNZLKUYDIUWHZ-QYHPPSIXSA-N. The full InChI is InChI=1S/C34H44N4O6/c1-8-21-20(6)33(42)38-28(21)15-26-18(4)23(10-12-31(39)40)29(36-26)16-30-24(11-13-32(41)44-7)19(5)25(35-30)14-27-17(3)22(9-2)34(43)37-27/h8-9,20,27-29,35H,2,10-16H2,1,3-7H3,(H,37,43)(H,38,42)(H,39,40)/b21-8+/t20-,27+,28+,29+/m0/s1.

What are the key properties of 3-[(2R)-2-[[5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(2R,3E,4S)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methyl-2H-pyrrol-3-yl]propanoic acid?

3-[(2R)-2-[[5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(2R,3E,4S)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methyl-2H-pyrrol-3-yl]propanoic acid has a molecular weight of 604.75 g/mol, XLogP of 3.99, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-2-[[5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(2R,3E,4S)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methyl-2H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 163185999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).