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

C33H42N4O6S — CID 70680731

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

3-[2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-[[3-methyl-2-oxo-4-[(1S)-1-sulfanylethyl]-1,3-dihydropyrrol-5-yl]methyl]-1H-pyrrol-3-yl]propanoic acid (PubChem CID 70680731) has the molecular formula C33H42N4O6S and a molecular weight of 622.79 g/mol. Its IUPAC name is 3-[2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-[[3-methyl-2-oxo-4-[(1S)-1-sulfanylethyl]-1,3-dihydropyrrol-5-yl]methyl]-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-[[3-methyl-2-oxo-4-[(1S)-1-sulfanylethyl]-1,3-dihydropyrrol-5-yl]methyl]-1H-pyrrol-3-yl]propanoic acid
• PubChem CID: 70680731
• Molecular Formula: C33H42N4O6S
• Molecular Weight: 622.79 g/mol
• Exact Mass: 622.28
• IUPAC Name: 3-[2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-[[3-methyl-2-oxo-4-[(1S)-1-sulfanylethyl]-1,3-dihydropyrrol-5-yl]methyl]-1H-pyrrol-3-yl]propanoic acid
• SMILES: CCC1=C(C)C(Cc2[nH]c(Cc3[nH]c(CC4=C([C@H](C)S)C(C)C(=O)N4)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O
• InChI: InChI=1S/C33H42N4O6S/c1-7-20-15(2)25(36-33(20)43)12-23-16(3)21(8-10-29(38)39)26(34-23)14-27-22(9-11-30(40)41)17(4)24(35-27)13-28-31(19(6)44)18(5)32(42)37-28/h18-19,34-35,44H,7-14H2,1-6H3,(H,37,42)(H,38,39)(H,40,41)/t18?,19-/m0/s1
• InChIKey: HHCINYRDPBKFOQ-GGYWPGCISA-N
• XLogP: 4.72
• TPSA: 164.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.79
LogP ≤ 5	4.72
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-[2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-[[3-methyl-2-oxo-4-[(1S)-1-sulfanylethyl]-1,3-dihydropyrrol-5-yl]methyl]-1H-pyrrol-3-yl]propanoic acid?

The IUPAC name of 3-[2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-[[3-methyl-2-oxo-4-[(1S)-1-sulfanylethyl]-1,3-dihydropyrrol-5-yl]methyl]-1H-pyrrol-3-yl]propanoic acid (CID 70680731) is 3-[2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-[[3-methyl-2-oxo-4-[(1S)-1-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-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-[[3-methyl-2-oxo-4-[(1S)-1-sulfanylethyl]-1,3-dihydropyrrol-5-yl]methyl]-1H-pyrrol-3-yl]propanoic acid?

The canonical SMILES for 3-[2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-[[3-methyl-2-oxo-4-[(1S)-1-sulfanylethyl]-1,3-dihydropyrrol-5-yl]methyl]-1H-pyrrol-3-yl]propanoic acid is CCC1=C(C)C(Cc2[nH]c(Cc3[nH]c(CC4=C([C@H](C)S)C(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-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-[[3-methyl-2-oxo-4-[(1S)-1-sulfanylethyl]-1,3-dihydropyrrol-5-yl]methyl]-1H-pyrrol-3-yl]propanoic acid?

The InChIKey is HHCINYRDPBKFOQ-GGYWPGCISA-N. The full InChI is InChI=1S/C33H42N4O6S/c1-7-20-15(2)25(36-33(20)43)12-23-16(3)21(8-10-29(38)39)26(34-23)14-27-22(9-11-30(40)41)17(4)24(35-27)13-28-31(19(6)44)18(5)32(42)37-28/h18-19,34-35,44H,7-14H2,1-6H3,(H,37,42)(H,38,39)(H,40,41)/t18?,19-/m0/s1.

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

3-[2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-[[3-methyl-2-oxo-4-[(1S)-1-sulfanylethyl]-1,3-dihydropyrrol-5-yl]methyl]-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 622.79 g/mol, XLogP of 4.72, 14 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-[[3-methyl-2-oxo-4-[(1S)-1-sulfanylethyl]-1,3-dihydropyrrol-5-yl]methyl]-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 70680731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).