3-[2-[(Z)-[(3Z)-3-(2-carboxyethylidene)-5-[[(2R)-4-[(E)-2-hydroxyethenyl]-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-ylidene]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

C33H40N4O7S — CID 166593746

About 3-[2-[(Z)-[(3Z)-3-(2-carboxyethylidene)-5-[[(2R)-4-[(E)-2-hydroxyethenyl]-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-ylidene]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-[(Z)-[(3Z)-3-(2-carboxyethylidene)-5-[[(2R)-4-[(E)-2-hydroxyethenyl]-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-ylidene]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 166593746) has the molecular formula C33H40N4O7S and a molecular weight of 636.77 g/mol. Its IUPAC name is 3-[2-[(Z)-[(3Z)-3-(2-carboxyethylidene)-5-[[(2R)-4-[(E)-2-hydroxyethenyl]-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-ylidene]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-[(Z)-[(3Z)-3-(2-carboxyethylidene)-5-[[(2R)-4-[(E)-2-hydroxyethenyl]-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-ylidene]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: 166593746
• Molecular Formula: C33H40N4O7S
• Molecular Weight: 636.77 g/mol
• Exact Mass: 636.26
• IUPAC Name: 3-[2-[(Z)-[(3Z)-3-(2-carboxyethylidene)-5-[[(2R)-4-[(E)-2-hydroxyethenyl]-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-ylidene]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: CC1=C(/C=C/O)C(=O)N[C@@H]1Cc1[nH]c(=C\c2[nH]c(/C=C3\NC(=O)[C@H](C)[C@H]3[C@@H](C)S)c(C)c2CCC(=O)O)/c(=C\CC(=O)O)c1C
• InChI: InChI=1S/C33H40N4O7S/c1-15-20(6-8-29(39)40)26(34-23(15)12-25-17(3)22(10-11-38)33(44)36-25)14-27-21(7-9-30(41)42)16(2)24(35-27)13-28-31(19(5)45)18(4)32(43)37-28/h6,10-11,13-14,18-19,25,31,34-35,38,45H,7-9,12H2,1-5H3,(H,36,44)(H,37,43)(H,39,40)(H,41,42)/b11-10+,20-6-,26-14-,28-13-/t18-,19-,25-,31+/m1/s1
• InChIKey: OFLSJQIWOYKBEF-HNFNNSPPSA-N
• XLogP: 2.53
• TPSA: 184.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.77
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(Z)-[(3Z)-3-(2-carboxyethylidene)-5-[[(2R)-4-[(E)-2-hydroxyethenyl]-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-ylidene]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-[(Z)-[(3Z)-3-(2-carboxyethylidene)-5-[[(2R)-4-[(E)-2-hydroxyethenyl]-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-ylidene]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 166593746) is 3-[2-[(Z)-[(3Z)-3-(2-carboxyethylidene)-5-[[(2R)-4-[(E)-2-hydroxyethenyl]-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-ylidene]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-[(Z)-[(3Z)-3-(2-carboxyethylidene)-5-[[(2R)-4-[(E)-2-hydroxyethenyl]-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-ylidene]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-[(Z)-[(3Z)-3-(2-carboxyethylidene)-5-[[(2R)-4-[(E)-2-hydroxyethenyl]-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-ylidene]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 CC1=C(/C=C/O)C(=O)N[C@@H]1Cc1[nH]c(=C\c2[nH]c(/C=C3\NC(=O)[C@H](C)[C@H]3[C@@H](C)S)c(C)c2CCC(=O)O)/c(=C\CC(=O)O)c1C.

What is the InChIKey of 3-[2-[(Z)-[(3Z)-3-(2-carboxyethylidene)-5-[[(2R)-4-[(E)-2-hydroxyethenyl]-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-ylidene]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 OFLSJQIWOYKBEF-HNFNNSPPSA-N. The full InChI is InChI=1S/C33H40N4O7S/c1-15-20(6-8-29(39)40)26(34-23(15)12-25-17(3)22(10-11-38)33(44)36-25)14-27-21(7-9-30(41)42)16(2)24(35-27)13-28-31(19(5)45)18(4)32(43)37-28/h6,10-11,13-14,18-19,25,31,34-35,38,45H,7-9,12H2,1-5H3,(H,36,44)(H,37,43)(H,39,40)(H,41,42)/b11-10+,20-6-,26-14-,28-13-/t18-,19-,25-,31+/m1/s1.

What are the key properties of 3-[2-[(Z)-[(3Z)-3-(2-carboxyethylidene)-5-[[(2R)-4-[(E)-2-hydroxyethenyl]-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-ylidene]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-[(Z)-[(3Z)-3-(2-carboxyethylidene)-5-[[(2R)-4-[(E)-2-hydroxyethenyl]-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-ylidene]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 636.77 g/mol, XLogP of 2.53, 11 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(Z)-[(3Z)-3-(2-carboxyethylidene)-5-[[(2R)-4-[(E)-2-hydroxyethenyl]-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-ylidene]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 166593746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).