3-[(5Z)-5-[[3-[(Z)-2-carboxyethenyl]-5-[(Z)-[(3R,4R)-5-hydroxy-4-methyl-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(2R,4Z)-3-methyl-5-oxo-4-(2-sulfanylethylidene)pyrrolidin-2-yl]methyl]-1,2-dihydropyrrol-4-yl]propanoic acid

C33H44N4O6S2 — CID 155488167

About 3-[(5Z)-5-[[3-[(Z)-2-carboxyethenyl]-5-[(Z)-[(3R,4R)-5-hydroxy-4-methyl-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(2R,4Z)-3-methyl-5-oxo-4-(2-sulfanylethylidene)pyrrolidin-2-yl]methyl]-1,2-dihydropyrrol-4-yl]propanoic acid

3-[(5Z)-5-[[3-[(Z)-2-carboxyethenyl]-5-[(Z)-[(3R,4R)-5-hydroxy-4-methyl-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(2R,4Z)-3-methyl-5-oxo-4-(2-sulfanylethylidene)pyrrolidin-2-yl]methyl]-1,2-dihydropyrrol-4-yl]propanoic acid (PubChem CID 155488167) has the molecular formula C33H44N4O6S2 and a molecular weight of 656.87 g/mol. Its IUPAC name is 3-[(5Z)-5-[[3-[(Z)-2-carboxyethenyl]-5-[(Z)-[(3R,4R)-5-hydroxy-4-methyl-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(2R,4Z)-3-methyl-5-oxo-4-(2-sulfanylethylidene)pyrrolidin-2-yl]methyl]-1,2-dihydropyrrol-4-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(5Z)-5-[[3-[(Z)-2-carboxyethenyl]-5-[(Z)-[(3R,4R)-5-hydroxy-4-methyl-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(2R,4Z)-3-methyl-5-oxo-4-(2-sulfanylethylidene)pyrrolidin-2-yl]methyl]-1,2-dihydropyrrol-4-yl]propanoic acid
• PubChem CID: 155488167
• Molecular Formula: C33H44N4O6S2
• Molecular Weight: 656.87 g/mol
• Exact Mass: 656.27
• IUPAC Name: 3-[(5Z)-5-[[3-[(Z)-2-carboxyethenyl]-5-[(Z)-[(3R,4R)-5-hydroxy-4-methyl-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(2R,4Z)-3-methyl-5-oxo-4-(2-sulfanylethylidene)pyrrolidin-2-yl]methyl]-1,2-dihydropyrrol-4-yl]propanoic acid
• SMILES: CC1=C(CCC(=O)O)/C(=C/c2[nH]c(/C=C3\NC(O)[C@H](C)[C@H]3[C@H](C)S)c(C)c2/C=C\C(=O)O)NC1C[C@H]1NC(=O)/C(=C\CS)C1C
• InChI: InChI=1S/C33H44N4O6S2/c1-15-20(6-8-29(38)39)26(34-23(15)12-25-17(3)22(10-11-44)33(43)36-25)14-27-21(7-9-30(40)41)16(2)24(35-27)13-28-31(19(5)45)18(4)32(42)37-28/h7,9-10,13-14,17-19,23,25,31-32,34-35,37,42,44-45H,6,8,11-12H2,1-5H3,(H,36,43)(H,38,39)(H,40,41)/b9-7-,22-10-,26-14-,28-13-/t17?,18-,19+,23?,25-,31+,32?/m1/s1
• InChIKey: CMTKJPVMHRLZRH-PUWNKZAOSA-N
• XLogP: 4.13
• TPSA: 163.78 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.87
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[(5Z)-5-[[3-[(Z)-2-carboxyethenyl]-5-[(Z)-[(3R,4R)-5-hydroxy-4-methyl-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(2R,4Z)-3-methyl-5-oxo-4-(2-sulfanylethylidene)pyrrolidin-2-yl]methyl]-1,2-dihydropyrrol-4-yl]propanoic acid (CID 155488167) is 3-[(5Z)-5-[[3-[(Z)-2-carboxyethenyl]-5-[(Z)-[(3R,4R)-5-hydroxy-4-methyl-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(2R,4Z)-3-methyl-5-oxo-4-(2-sulfanylethylidene)pyrrolidin-2-yl]methyl]-1,2-dihydropyrrol-4-yl]propanoic acid.

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

The canonical SMILES for 3-[(5Z)-5-[[3-[(Z)-2-carboxyethenyl]-5-[(Z)-[(3R,4R)-5-hydroxy-4-methyl-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(2R,4Z)-3-methyl-5-oxo-4-(2-sulfanylethylidene)pyrrolidin-2-yl]methyl]-1,2-dihydropyrrol-4-yl]propanoic acid is CC1=C(CCC(=O)O)/C(=C/c2[nH]c(/C=C3\NC(O)[C@H](C)[C@H]3[C@H](C)S)c(C)c2/C=C\C(=O)O)NC1C[C@H]1NC(=O)/C(=C\CS)C1C.

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

The InChIKey is CMTKJPVMHRLZRH-PUWNKZAOSA-N. The full InChI is InChI=1S/C33H44N4O6S2/c1-15-20(6-8-29(38)39)26(34-23(15)12-25-17(3)22(10-11-44)33(43)36-25)14-27-21(7-9-30(40)41)16(2)24(35-27)13-28-31(19(5)45)18(4)32(42)37-28/h7,9-10,13-14,17-19,23,25,31-32,34-35,37,42,44-45H,6,8,11-12H2,1-5H3,(H,36,43)(H,38,39)(H,40,41)/b9-7-,22-10-,26-14-,28-13-/t17?,18-,19+,23?,25-,31+,32?/m1/s1.

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

3-[(5Z)-5-[[3-[(Z)-2-carboxyethenyl]-5-[(Z)-[(3R,4R)-5-hydroxy-4-methyl-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(2R,4Z)-3-methyl-5-oxo-4-(2-sulfanylethylidene)pyrrolidin-2-yl]methyl]-1,2-dihydropyrrol-4-yl]propanoic acid has a molecular weight of 656.87 g/mol, XLogP of 4.13, 11 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5Z)-5-[[3-[(Z)-2-carboxyethenyl]-5-[(Z)-[(3R,4R)-5-hydroxy-4-methyl-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(2R,4Z)-3-methyl-5-oxo-4-(2-sulfanylethylidene)pyrrolidin-2-yl]methyl]-1,2-dihydropyrrol-4-yl]propanoic acid is sourced from PubChem (CID 155488167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).