3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4S)-5-hydroxy-4-(hydroxymethyl)-3-[(1R)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[(2R)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid

C33H46N4O7S — CID 155488514

About 3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4S)-5-hydroxy-4-(hydroxymethyl)-3-[(1R)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[(2R)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid

3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4S)-5-hydroxy-4-(hydroxymethyl)-3-[(1R)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[(2R)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid (PubChem CID 155488514) has the molecular formula C33H46N4O7S and a molecular weight of 642.82 g/mol. Its IUPAC name is 3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4S)-5-hydroxy-4-(hydroxymethyl)-3-[(1R)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[(2R)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4S)-5-hydroxy-4-(hydroxymethyl)-3-[(1R)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[(2R)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid
• PubChem CID: 155488514
• Molecular Formula: C33H46N4O7S
• Molecular Weight: 642.82 g/mol
• Exact Mass: 642.31
• IUPAC Name: 3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4S)-5-hydroxy-4-(hydroxymethyl)-3-[(1R)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[(2R)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid
• SMILES: C=CC1=C(O)N[C@H](CC2N/C(=C\c3[nH]c(/C=C4\NC(O)[C@H](CO)[C@H]4[C@@H](C)S)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)C1C
• InChI: InChI=1S/C33H46N4O7S/c1-6-19-15(2)25(36-32(19)43)11-23-16(3)20(7-9-29(39)40)26(34-23)13-27-21(8-10-30(41)42)17(4)24(35-27)12-28-31(18(5)45)22(14-38)33(44)37-28/h6,12-13,15,18,22-23,25,31,33-38,43-45H,1,7-11,14H2,2-5H3,(H,39,40)(H,41,42)/b26-13-,28-12-/t15?,18-,22-,23?,25-,31-,33?/m1/s1
• InChIKey: HAEMQBXTZCYPFZ-GULCWWNPSA-N
• XLogP: 3.59
• TPSA: 187.17 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.82
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4S)-5-hydroxy-4-(hydroxymethyl)-3-[(1R)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[(2R)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid?

The IUPAC name of 3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4S)-5-hydroxy-4-(hydroxymethyl)-3-[(1R)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[(2R)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid (CID 155488514) is 3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4S)-5-hydroxy-4-(hydroxymethyl)-3-[(1R)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[(2R)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid.

What is the SMILES notation for 3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4S)-5-hydroxy-4-(hydroxymethyl)-3-[(1R)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[(2R)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid?

The canonical SMILES for 3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4S)-5-hydroxy-4-(hydroxymethyl)-3-[(1R)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[(2R)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid is C=CC1=C(O)N[C@H](CC2N/C(=C\c3[nH]c(/C=C4\NC(O)[C@H](CO)[C@H]4[C@@H](C)S)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)C1C.

What is the InChIKey of 3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4S)-5-hydroxy-4-(hydroxymethyl)-3-[(1R)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[(2R)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid?

The InChIKey is HAEMQBXTZCYPFZ-GULCWWNPSA-N. The full InChI is InChI=1S/C33H46N4O7S/c1-6-19-15(2)25(36-32(19)43)11-23-16(3)20(7-9-29(39)40)26(34-23)13-27-21(8-10-30(41)42)17(4)24(35-27)12-28-31(18(5)45)22(14-38)33(44)37-28/h6,12-13,15,18,22-23,25,31,33-38,43-45H,1,7-11,14H2,2-5H3,(H,39,40)(H,41,42)/b26-13-,28-12-/t15?,18-,22-,23?,25-,31-,33?/m1/s1.

What are the key properties of 3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4S)-5-hydroxy-4-(hydroxymethyl)-3-[(1R)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[(2R)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid?

3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4S)-5-hydroxy-4-(hydroxymethyl)-3-[(1R)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[(2R)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid has a molecular weight of 642.82 g/mol, XLogP of 3.59, 13 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4S)-5-hydroxy-4-(hydroxymethyl)-3-[(1R)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[(2R)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid is sourced from PubChem (CID 155488514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).