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

C33H44N4O6S — CID 166450945

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

3-[2-[[(3Z)-3-(2-carboxyethylidene)-5-[[(2R)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methyl]-4-methyl-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(1R)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid (PubChem CID 166450945) has the molecular formula C33H44N4O6S and a molecular weight of 624.80 g/mol. Its IUPAC name is 3-[2-[[(3Z)-3-(2-carboxyethylidene)-5-[[(2R)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methyl]-4-methyl-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(1R)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[[(3Z)-3-(2-carboxyethylidene)-5-[[(2R)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methyl]-4-methyl-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(1R)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid
• PubChem CID: 166450945
• Molecular Formula: C33H44N4O6S
• Molecular Weight: 624.80 g/mol
• Exact Mass: 624.30
• IUPAC Name: 3-[2-[[(3Z)-3-(2-carboxyethylidene)-5-[[(2R)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methyl]-4-methyl-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(1R)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid
• SMILES: C=CC1=C(O)N[C@H](CC2=C(C)/C(=C/CC(=O)O)C(Cc3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4[C@@H](C)S)c(C)c3CCC(=O)O)N2)C1C
• InChI: InChI=1S/C33H44N4O6S/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/h7-8,13,15,18-19,25-26,31,34-36,43-44H,1,9-12,14H2,2-6H3,(H,37,42)(H,38,39)(H,40,41)/b21-8-,28-13-/t15?,18-,19-,25-,26?,31+/m1/s1
• InChIKey: OMVAPNIAIVRIBZ-LNMMWULNSA-N
• XLogP: 4.52
• TPSA: 163.78 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.80
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[2-[[(3Z)-3-(2-carboxyethylidene)-5-[[(2R)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methyl]-4-methyl-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(1R)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid (CID 166450945) is 3-[2-[[(3Z)-3-(2-carboxyethylidene)-5-[[(2R)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methyl]-4-methyl-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(1R)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid.

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

The canonical SMILES for 3-[2-[[(3Z)-3-(2-carboxyethylidene)-5-[[(2R)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methyl]-4-methyl-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(1R)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid is C=CC1=C(O)N[C@H](CC2=C(C)/C(=C/CC(=O)O)C(Cc3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4[C@@H](C)S)c(C)c3CCC(=O)O)N2)C1C.

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

The InChIKey is OMVAPNIAIVRIBZ-LNMMWULNSA-N. The full InChI is InChI=1S/C33H44N4O6S/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/h7-8,13,15,18-19,25-26,31,34-36,43-44H,1,9-12,14H2,2-6H3,(H,37,42)(H,38,39)(H,40,41)/b21-8-,28-13-/t15?,18-,19-,25-,26?,31+/m1/s1.

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

3-[2-[[(3Z)-3-(2-carboxyethylidene)-5-[[(2R)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methyl]-4-methyl-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(1R)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 624.80 g/mol, XLogP of 4.52, 12 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[(3Z)-3-(2-carboxyethylidene)-5-[[(2R)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methyl]-4-methyl-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(1R)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 166450945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).