3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-[[(3S)-3-methyl-2-oxo-4-(2-sulfanylethyl)-1,3-dihydropyrrol-5-yl]methyl]-1H-pyrrol-3-yl]propanoic acid

C33H40N4O6S — CID 122197574

About 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-[[(3S)-3-methyl-2-oxo-4-(2-sulfanylethyl)-1,3-dihydropyrrol-5-yl]methyl]-1H-pyrrol-3-yl]propanoic acid

3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-[[(3S)-3-methyl-2-oxo-4-(2-sulfanylethyl)-1,3-dihydropyrrol-5-yl]methyl]-1H-pyrrol-3-yl]propanoic acid (PubChem CID 122197574) has the molecular formula C33H40N4O6S and a molecular weight of 620.77 g/mol. Its IUPAC name is 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-[[(3S)-3-methyl-2-oxo-4-(2-sulfanylethyl)-1,3-dihydropyrrol-5-yl]methyl]-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-[[(3S)-3-methyl-2-oxo-4-(2-sulfanylethyl)-1,3-dihydropyrrol-5-yl]methyl]-1H-pyrrol-3-yl]propanoic acid
• PubChem CID: 122197574
• Molecular Formula: C33H40N4O6S
• Molecular Weight: 620.77 g/mol
• Exact Mass: 620.27
• IUPAC Name: 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-[[(3S)-3-methyl-2-oxo-4-(2-sulfanylethyl)-1,3-dihydropyrrol-5-yl]methyl]-1H-pyrrol-3-yl]propanoic acid
• SMILES: C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(CC4=C(CCS)[C@H](C)C(=O)N4)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/h6,13,19,34-35,44H,1,7-12,14-15H2,2-5H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-/t19-/m0/s1
• InChIKey: QFKAVZNOORXAHG-LAQMZXNUSA-N
• XLogP: 4.44
• TPSA: 164.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.77
LogP ≤ 5	4.44
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-[[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-[[(3S)-3-methyl-2-oxo-4-(2-sulfanylethyl)-1,3-dihydropyrrol-5-yl]methyl]-1H-pyrrol-3-yl]propanoic acid?

The IUPAC name of 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-[[(3S)-3-methyl-2-oxo-4-(2-sulfanylethyl)-1,3-dihydropyrrol-5-yl]methyl]-1H-pyrrol-3-yl]propanoic acid (CID 122197574) is 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-[[(3S)-3-methyl-2-oxo-4-(2-sulfanylethyl)-1,3-dihydropyrrol-5-yl]methyl]-1H-pyrrol-3-yl]propanoic acid.

What is the SMILES notation for 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-[[(3S)-3-methyl-2-oxo-4-(2-sulfanylethyl)-1,3-dihydropyrrol-5-yl]methyl]-1H-pyrrol-3-yl]propanoic acid?

The canonical SMILES for 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-[[(3S)-3-methyl-2-oxo-4-(2-sulfanylethyl)-1,3-dihydropyrrol-5-yl]methyl]-1H-pyrrol-3-yl]propanoic acid is C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(CC4=C(CCS)[C@H](C)C(=O)N4)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O.

What is the InChIKey of 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-[[(3S)-3-methyl-2-oxo-4-(2-sulfanylethyl)-1,3-dihydropyrrol-5-yl]methyl]-1H-pyrrol-3-yl]propanoic acid?

The InChIKey is QFKAVZNOORXAHG-LAQMZXNUSA-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/h6,13,19,34-35,44H,1,7-12,14-15H2,2-5H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-/t19-/m0/s1.

What are the key properties of 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-[[(3S)-3-methyl-2-oxo-4-(2-sulfanylethyl)-1,3-dihydropyrrol-5-yl]methyl]-1H-pyrrol-3-yl]propanoic acid?

3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-[[(3S)-3-methyl-2-oxo-4-(2-sulfanylethyl)-1,3-dihydropyrrol-5-yl]methyl]-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 620.77 g/mol, XLogP of 4.44, 14 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-[[(3S)-3-methyl-2-oxo-4-(2-sulfanylethyl)-1,3-dihydropyrrol-5-yl]methyl]-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 122197574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).