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

C33H42N4O6S — CID 171902234

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

3-[2-[[3-(2-carboxyethyl)-5-[(Z)-[(3S,4S)-3-ethyl-4-methyl-5-oxo-4-sulfanylpyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid (PubChem CID 171902234) has the molecular formula C33H42N4O6S and a molecular weight of 622.79 g/mol. Its IUPAC name is 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-[(3S,4S)-3-ethyl-4-methyl-5-oxo-4-sulfanylpyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-[(3S,4S)-3-ethyl-4-methyl-5-oxo-4-sulfanylpyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
• PubChem CID: 171902234
• Molecular Formula: C33H42N4O6S
• Molecular Weight: 622.79 g/mol
• Exact Mass: 622.28
• IUPAC Name: 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-[(3S,4S)-3-ethyl-4-methyl-5-oxo-4-sulfanylpyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
• SMILES: CCC1=C(C)C(Cc2[nH]c(Cc3[nH]c(/C=C4\NC(=O)[C@@](C)(S)[C@H]4CC)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O
• InChI: InChI=1S/C33H42N4O6S/c1-7-19-16(3)25(36-31(19)42)13-23-17(4)20(9-11-29(38)39)26(34-23)15-27-21(10-12-30(40)41)18(5)24(35-27)14-28-22(8-2)33(6,44)32(43)37-28/h14,22,34-35,44H,7-13,15H2,1-6H3,(H,37,43)(H,38,39)(H,40,41)/b28-14-/t22-,33-/m0/s1
• InChIKey: NJPRNXPECGCVGB-BKALRTBJSA-N
• XLogP: 5.02
• TPSA: 164.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	622.79
LogP ≤ 5	5.02
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-[(Z)-[(3S,4S)-3-ethyl-4-methyl-5-oxo-4-sulfanylpyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?

The IUPAC name of 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-[(3S,4S)-3-ethyl-4-methyl-5-oxo-4-sulfanylpyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid (CID 171902234) is 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-[(3S,4S)-3-ethyl-4-methyl-5-oxo-4-sulfanylpyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid.

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

The canonical SMILES for 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-[(3S,4S)-3-ethyl-4-methyl-5-oxo-4-sulfanylpyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid is CCC1=C(C)C(Cc2[nH]c(Cc3[nH]c(/C=C4\NC(=O)[C@@](C)(S)[C@H]4CC)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O.

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

The InChIKey is NJPRNXPECGCVGB-BKALRTBJSA-N. The full InChI is InChI=1S/C33H42N4O6S/c1-7-19-16(3)25(36-31(19)42)13-23-17(4)20(9-11-29(38)39)26(34-23)15-27-21(10-12-30(40)41)18(5)24(35-27)14-28-22(8-2)33(6,44)32(43)37-28/h14,22,34-35,44H,7-13,15H2,1-6H3,(H,37,43)(H,38,39)(H,40,41)/b28-14-/t22-,33-/m0/s1.

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

3-[2-[[3-(2-carboxyethyl)-5-[(Z)-[(3S,4S)-3-ethyl-4-methyl-5-oxo-4-sulfanylpyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 622.79 g/mol, XLogP of 5.02, 13 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-[(Z)-[(3S,4S)-3-ethyl-4-methyl-5-oxo-4-sulfanylpyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 171902234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).