3-[2-[[3-(3,3-dihydroxypropyl)-4-methyl-5-[(Z)-[(3S,4R)-4-methyl-5-oxo-3-[(E)-2-sulfanylethenyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-5-[[(2R)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

C33H44N4O6S — CID 166450984

About 3-[2-[[3-(3,3-dihydroxypropyl)-4-methyl-5-[(Z)-[(3S,4R)-4-methyl-5-oxo-3-[(E)-2-sulfanylethenyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-5-[[(2R)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

3-[2-[[3-(3,3-dihydroxypropyl)-4-methyl-5-[(Z)-[(3S,4R)-4-methyl-5-oxo-3-[(E)-2-sulfanylethenyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-5-[[(2R)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid (PubChem CID 166450984) has the molecular formula C33H44N4O6S and a molecular weight of 624.80 g/mol. Its IUPAC name is 3-[2-[[3-(3,3-dihydroxypropyl)-4-methyl-5-[(Z)-[(3S,4R)-4-methyl-5-oxo-3-[(E)-2-sulfanylethenyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-5-[[(2R)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[[3-(3,3-dihydroxypropyl)-4-methyl-5-[(Z)-[(3S,4R)-4-methyl-5-oxo-3-[(E)-2-sulfanylethenyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-5-[[(2R)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
• PubChem CID: 166450984
• Molecular Formula: C33H44N4O6S
• Molecular Weight: 624.80 g/mol
• Exact Mass: 624.30
• IUPAC Name: 3-[2-[[3-(3,3-dihydroxypropyl)-4-methyl-5-[(Z)-[(3S,4R)-4-methyl-5-oxo-3-[(E)-2-sulfanylethenyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-5-[[(2R)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
• SMILES: C=CC1=C(O)N[C@H](Cc2[nH]c(Cc3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4/C=C/S)c(C)c3CCC(O)O)c(CCC(=O)O)c2C)C1C
• InChI: InChI=1S/C33H44N4O6S/c1-6-20-16(2)26(36-33(20)43)13-24-17(3)21(7-9-30(38)39)27(34-24)15-28-22(8-10-31(40)41)18(4)25(35-28)14-29-23(11-12-44)19(5)32(42)37-29/h6,11-12,14,16,19,23,26,31,34-36,40-41,43-44H,1,7-10,13,15H2,2-5H3,(H,37,42)(H,38,39)/b12-11+,29-14-/t16?,19-,23-,26-/m1/s1
• InChIKey: KIGXXBBOJLXYQO-LDFZKBFISA-N
• XLogP: 4.08
• TPSA: 170.70 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.80
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[2-[[3-(3,3-dihydroxypropyl)-4-methyl-5-[(Z)-[(3S,4R)-4-methyl-5-oxo-3-[(E)-2-sulfanylethenyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-5-[[(2R)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid (CID 166450984) is 3-[2-[[3-(3,3-dihydroxypropyl)-4-methyl-5-[(Z)-[(3S,4R)-4-methyl-5-oxo-3-[(E)-2-sulfanylethenyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-5-[[(2R)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid.

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

The canonical SMILES for 3-[2-[[3-(3,3-dihydroxypropyl)-4-methyl-5-[(Z)-[(3S,4R)-4-methyl-5-oxo-3-[(E)-2-sulfanylethenyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-5-[[(2R)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid is C=CC1=C(O)N[C@H](Cc2[nH]c(Cc3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4/C=C/S)c(C)c3CCC(O)O)c(CCC(=O)O)c2C)C1C.

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

The InChIKey is KIGXXBBOJLXYQO-LDFZKBFISA-N. The full InChI is InChI=1S/C33H44N4O6S/c1-6-20-16(2)26(36-33(20)43)13-24-17(3)21(7-9-30(38)39)27(34-24)15-28-22(8-10-31(40)41)18(4)25(35-28)14-29-23(11-12-44)19(5)32(42)37-29/h6,11-12,14,16,19,23,26,31,34-36,40-41,43-44H,1,7-10,13,15H2,2-5H3,(H,37,42)(H,38,39)/b12-11+,29-14-/t16?,19-,23-,26-/m1/s1.

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

3-[2-[[3-(3,3-dihydroxypropyl)-4-methyl-5-[(Z)-[(3S,4R)-4-methyl-5-oxo-3-[(E)-2-sulfanylethenyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-5-[[(2R)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 624.80 g/mol, XLogP of 4.08, 13 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[3-(3,3-dihydroxypropyl)-4-methyl-5-[(Z)-[(3S,4R)-4-methyl-5-oxo-3-[(E)-2-sulfanylethenyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-5-[[(2R)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 166450984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).