3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-[[(3S,4R)-4-methyl-5-oxo-3-[(E)-2-sulfanylethenyl]pyrrolidin-2-yl]methylidene]pyrrol-3-yl]propanoic acid

C33H40N4O6S — CID 166450957

About 3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-[[(3S,4R)-4-methyl-5-oxo-3-[(E)-2-sulfanylethenyl]pyrrolidin-2-yl]methylidene]pyrrol-3-yl]propanoic acid

3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-[[(3S,4R)-4-methyl-5-oxo-3-[(E)-2-sulfanylethenyl]pyrrolidin-2-yl]methylidene]pyrrol-3-yl]propanoic acid (PubChem CID 166450957) has the molecular formula C33H40N4O6S and a molecular weight of 620.77 g/mol. Its IUPAC name is 3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-[[(3S,4R)-4-methyl-5-oxo-3-[(E)-2-sulfanylethenyl]pyrrolidin-2-yl]methylidene]pyrrol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-[[(3S,4R)-4-methyl-5-oxo-3-[(E)-2-sulfanylethenyl]pyrrolidin-2-yl]methylidene]pyrrol-3-yl]propanoic acid
• PubChem CID: 166450957
• Molecular Formula: C33H40N4O6S
• Molecular Weight: 620.77 g/mol
• Exact Mass: 620.27
• IUPAC Name: 3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-[[(3S,4R)-4-methyl-5-oxo-3-[(E)-2-sulfanylethenyl]pyrrolidin-2-yl]methylidene]pyrrol-3-yl]propanoic acid
• SMILES: CCC1=C(C)C(Cc2[nH]c(/C=c3\[nH]/c(=C\C4NC(=O)[C@H](C)[C@H]4/C=C/S)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O
• InChI: InChI=1S/C33H40N4O6S/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/h11-12,14-15,19,23,29,34-35,44H,6-10,13H2,1-5H3,(H,37,42)(H,38,39)(H,40,41)/b12-11+,25-14-,28-15-/t19-,23-,29?/m1/s1
• InChIKey: DCQWSSMTGQIKPA-VGUDVPKTSA-N
• XLogP: 3.05
• TPSA: 164.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.77
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	6
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-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-[[(3S,4R)-4-methyl-5-oxo-3-[(E)-2-sulfanylethenyl]pyrrolidin-2-yl]methylidene]pyrrol-3-yl]propanoic acid?

The IUPAC name of 3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-[[(3S,4R)-4-methyl-5-oxo-3-[(E)-2-sulfanylethenyl]pyrrolidin-2-yl]methylidene]pyrrol-3-yl]propanoic acid (CID 166450957) is 3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-[[(3S,4R)-4-methyl-5-oxo-3-[(E)-2-sulfanylethenyl]pyrrolidin-2-yl]methylidene]pyrrol-3-yl]propanoic acid.

What is the SMILES notation for 3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-[[(3S,4R)-4-methyl-5-oxo-3-[(E)-2-sulfanylethenyl]pyrrolidin-2-yl]methylidene]pyrrol-3-yl]propanoic acid?

The canonical SMILES for 3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-[[(3S,4R)-4-methyl-5-oxo-3-[(E)-2-sulfanylethenyl]pyrrolidin-2-yl]methylidene]pyrrol-3-yl]propanoic acid is CCC1=C(C)C(Cc2[nH]c(/C=c3\[nH]/c(=C\C4NC(=O)[C@H](C)[C@H]4/C=C/S)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O.

What is the InChIKey of 3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-[[(3S,4R)-4-methyl-5-oxo-3-[(E)-2-sulfanylethenyl]pyrrolidin-2-yl]methylidene]pyrrol-3-yl]propanoic acid?

The InChIKey is DCQWSSMTGQIKPA-VGUDVPKTSA-N. The full InChI is InChI=1S/C33H40N4O6S/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/h11-12,14-15,19,23,29,34-35,44H,6-10,13H2,1-5H3,(H,37,42)(H,38,39)(H,40,41)/b12-11+,25-14-,28-15-/t19-,23-,29?/m1/s1.

What are the key properties of 3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-[[(3S,4R)-4-methyl-5-oxo-3-[(E)-2-sulfanylethenyl]pyrrolidin-2-yl]methylidene]pyrrol-3-yl]propanoic acid?

3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-[[(3S,4R)-4-methyl-5-oxo-3-[(E)-2-sulfanylethenyl]pyrrolidin-2-yl]methylidene]pyrrol-3-yl]propanoic acid has a molecular weight of 620.77 g/mol, XLogP of 3.05, 12 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-[[(3S,4R)-4-methyl-5-oxo-3-[(E)-2-sulfanylethenyl]pyrrolidin-2-yl]methylidene]pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 166450957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).