3-[2-[(Z)-[(3E)-3-(2-carboxyethylidene)-4-methyl-5-[(Z)-[(3S,4R)-4-methyl-5-oxo-3-[(E)-2-sulfanylethenyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-ylidene]methyl]-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

C33H38N4O6S — CID 155488166

About 3-[2-[(Z)-[(3E)-3-(2-carboxyethylidene)-4-methyl-5-[(Z)-[(3S,4R)-4-methyl-5-oxo-3-[(E)-2-sulfanylethenyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-ylidene]methyl]-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

3-[2-[(Z)-[(3E)-3-(2-carboxyethylidene)-4-methyl-5-[(Z)-[(3S,4R)-4-methyl-5-oxo-3-[(E)-2-sulfanylethenyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-ylidene]methyl]-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid (PubChem CID 155488166) has the molecular formula C33H38N4O6S and a molecular weight of 618.76 g/mol. Its IUPAC name is 3-[2-[(Z)-[(3E)-3-(2-carboxyethylidene)-4-methyl-5-[(Z)-[(3S,4R)-4-methyl-5-oxo-3-[(E)-2-sulfanylethenyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-ylidene]methyl]-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[(Z)-[(3E)-3-(2-carboxyethylidene)-4-methyl-5-[(Z)-[(3S,4R)-4-methyl-5-oxo-3-[(E)-2-sulfanylethenyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-ylidene]methyl]-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
• PubChem CID: 155488166
• Molecular Formula: C33H38N4O6S
• Molecular Weight: 618.76 g/mol
• Exact Mass: 618.25
• IUPAC Name: 3-[2-[(Z)-[(3E)-3-(2-carboxyethylidene)-4-methyl-5-[(Z)-[(3S,4R)-4-methyl-5-oxo-3-[(E)-2-sulfanylethenyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-ylidene]methyl]-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
• SMILES: C=CC1=C(C)[C@@H](Cc2[nH]c(/C=c3\[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4/C=C/S)c(C)\c3=C/CC(=O)O)c(CCC(=O)O)c2C)NC1=O
• InChI: InChI=1S/C33H38N4O6S/c1-6-20-16(2)26(36-33(20)43)13-24-17(3)21(7-9-30(38)39)27(34-24)15-28-22(8-10-31(40)41)18(4)25(35-28)14-29-23(11-12-44)19(5)32(42)37-29/h6,8,11-12,14-15,19,23,26,34-35,44H,1,7,9-10,13H2,2-5H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b12-11+,22-8+,28-15-,29-14-/t19-,23-,26-/m1/s1
• InChIKey: ASNLDXKUVCOCKO-CYRHZLDESA-N
• XLogP: 2.77
• TPSA: 164.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.76
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(Z)-[(3E)-3-(2-carboxyethylidene)-4-methyl-5-[(Z)-[(3S,4R)-4-methyl-5-oxo-3-[(E)-2-sulfanylethenyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-ylidene]methyl]-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?

The IUPAC name of 3-[2-[(Z)-[(3E)-3-(2-carboxyethylidene)-4-methyl-5-[(Z)-[(3S,4R)-4-methyl-5-oxo-3-[(E)-2-sulfanylethenyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-ylidene]methyl]-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid (CID 155488166) is 3-[2-[(Z)-[(3E)-3-(2-carboxyethylidene)-4-methyl-5-[(Z)-[(3S,4R)-4-methyl-5-oxo-3-[(E)-2-sulfanylethenyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-ylidene]methyl]-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid.

What is the SMILES notation for 3-[2-[(Z)-[(3E)-3-(2-carboxyethylidene)-4-methyl-5-[(Z)-[(3S,4R)-4-methyl-5-oxo-3-[(E)-2-sulfanylethenyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-ylidene]methyl]-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?

The canonical SMILES for 3-[2-[(Z)-[(3E)-3-(2-carboxyethylidene)-4-methyl-5-[(Z)-[(3S,4R)-4-methyl-5-oxo-3-[(E)-2-sulfanylethenyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-ylidene]methyl]-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid is C=CC1=C(C)[C@@H](Cc2[nH]c(/C=c3\[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4/C=C/S)c(C)\c3=C/CC(=O)O)c(CCC(=O)O)c2C)NC1=O.

What is the InChIKey of 3-[2-[(Z)-[(3E)-3-(2-carboxyethylidene)-4-methyl-5-[(Z)-[(3S,4R)-4-methyl-5-oxo-3-[(E)-2-sulfanylethenyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-ylidene]methyl]-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?

The InChIKey is ASNLDXKUVCOCKO-CYRHZLDESA-N. The full InChI is InChI=1S/C33H38N4O6S/c1-6-20-16(2)26(36-33(20)43)13-24-17(3)21(7-9-30(38)39)27(34-24)15-28-22(8-10-31(40)41)18(4)25(35-28)14-29-23(11-12-44)19(5)32(42)37-29/h6,8,11-12,14-15,19,23,26,34-35,44H,1,7,9-10,13H2,2-5H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b12-11+,22-8+,28-15-,29-14-/t19-,23-,26-/m1/s1.

What are the key properties of 3-[2-[(Z)-[(3E)-3-(2-carboxyethylidene)-4-methyl-5-[(Z)-[(3S,4R)-4-methyl-5-oxo-3-[(E)-2-sulfanylethenyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-ylidene]methyl]-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?

3-[2-[(Z)-[(3E)-3-(2-carboxyethylidene)-4-methyl-5-[(Z)-[(3S,4R)-4-methyl-5-oxo-3-[(E)-2-sulfanylethenyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-ylidene]methyl]-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 618.76 g/mol, XLogP of 2.77, 11 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(Z)-[(3E)-3-(2-carboxyethylidene)-4-methyl-5-[(Z)-[(3S,4R)-4-methyl-5-oxo-3-[(E)-2-sulfanylethenyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-ylidene]methyl]-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 155488166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).