3-[2-[(Z)-[(3E)-3-(3,3-dihydroxyprop-2-enylidene)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R,5R)-4-methyl-5-(2-sulfanylethyl)-1-oxa-2,7-diazaspiro[2.4]heptan-6-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid

C33H41N5O6S — CID 155488518

About 3-[2-[(Z)-[(3E)-3-(3,3-dihydroxyprop-2-enylidene)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R,5R)-4-methyl-5-(2-sulfanylethyl)-1-oxa-2,7-diazaspiro[2.4]heptan-6-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid

3-[2-[(Z)-[(3E)-3-(3,3-dihydroxyprop-2-enylidene)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R,5R)-4-methyl-5-(2-sulfanylethyl)-1-oxa-2,7-diazaspiro[2.4]heptan-6-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid (PubChem CID 155488518) has the molecular formula C33H41N5O6S and a molecular weight of 635.79 g/mol. Its IUPAC name is 3-[2-[(Z)-[(3E)-3-(3,3-dihydroxyprop-2-enylidene)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R,5R)-4-methyl-5-(2-sulfanylethyl)-1-oxa-2,7-diazaspiro[2.4]heptan-6-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[(Z)-[(3E)-3-(3,3-dihydroxyprop-2-enylidene)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R,5R)-4-methyl-5-(2-sulfanylethyl)-1-oxa-2,7-diazaspiro[2.4]heptan-6-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid
• PubChem CID: 155488518
• Molecular Formula: C33H41N5O6S
• Molecular Weight: 635.79 g/mol
• Exact Mass: 635.28
• IUPAC Name: 3-[2-[(Z)-[(3E)-3-(3,3-dihydroxyprop-2-enylidene)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R,5R)-4-methyl-5-(2-sulfanylethyl)-1-oxa-2,7-diazaspiro[2.4]heptan-6-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid
• SMILES: C=CC1=C(C)[C@@H](Cc2[nH]c(=C\c3[nH]c(/C=C4\N[C@@]5(NO5)[C@H](C)[C@H]4CCS)c(C)c3CCC(=O)O)/c(=C/C=C(O)O)c2C)NC1=O
• InChI: InChI=1S/C33H41N5O6S/c1-6-20-16(2)26(36-32(20)43)13-24-17(3)21(7-9-30(39)40)27(34-24)15-28-22(8-10-31(41)42)18(4)25(35-28)14-29-23(11-12-45)19(5)33(37-29)38-44-33/h6-7,9,14-15,19,23,26,34-35,37-40,45H,1,8,10-13H2,2-5H3,(H,36,43)(H,41,42)/b21-7+,27-15-,29-14-/t19-,23-,26-,33-/m1/s1
• InChIKey: GEBKSECEKPFUDL-QWENPLKUSA-N
• XLogP: 2.79
• TPSA: 184.94 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	635.79
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(Z)-[(3E)-3-(3,3-dihydroxyprop-2-enylidene)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R,5R)-4-methyl-5-(2-sulfanylethyl)-1-oxa-2,7-diazaspiro[2.4]heptan-6-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid?

The IUPAC name of 3-[2-[(Z)-[(3E)-3-(3,3-dihydroxyprop-2-enylidene)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R,5R)-4-methyl-5-(2-sulfanylethyl)-1-oxa-2,7-diazaspiro[2.4]heptan-6-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid (CID 155488518) is 3-[2-[(Z)-[(3E)-3-(3,3-dihydroxyprop-2-enylidene)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R,5R)-4-methyl-5-(2-sulfanylethyl)-1-oxa-2,7-diazaspiro[2.4]heptan-6-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid.

What is the SMILES notation for 3-[2-[(Z)-[(3E)-3-(3,3-dihydroxyprop-2-enylidene)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R,5R)-4-methyl-5-(2-sulfanylethyl)-1-oxa-2,7-diazaspiro[2.4]heptan-6-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid?

The canonical SMILES for 3-[2-[(Z)-[(3E)-3-(3,3-dihydroxyprop-2-enylidene)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R,5R)-4-methyl-5-(2-sulfanylethyl)-1-oxa-2,7-diazaspiro[2.4]heptan-6-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid is C=CC1=C(C)[C@@H](Cc2[nH]c(=C\c3[nH]c(/C=C4\N[C@@]5(NO5)[C@H](C)[C@H]4CCS)c(C)c3CCC(=O)O)/c(=C/C=C(O)O)c2C)NC1=O.

What is the InChIKey of 3-[2-[(Z)-[(3E)-3-(3,3-dihydroxyprop-2-enylidene)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R,5R)-4-methyl-5-(2-sulfanylethyl)-1-oxa-2,7-diazaspiro[2.4]heptan-6-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid?

The InChIKey is GEBKSECEKPFUDL-QWENPLKUSA-N. The full InChI is InChI=1S/C33H41N5O6S/c1-6-20-16(2)26(36-32(20)43)13-24-17(3)21(7-9-30(39)40)27(34-24)15-28-22(8-10-31(41)42)18(4)25(35-28)14-29-23(11-12-45)19(5)33(37-29)38-44-33/h6-7,9,14-15,19,23,26,34-35,37-40,45H,1,8,10-13H2,2-5H3,(H,36,43)(H,41,42)/b21-7+,27-15-,29-14-/t19-,23-,26-,33-/m1/s1.

What are the key properties of 3-[2-[(Z)-[(3E)-3-(3,3-dihydroxyprop-2-enylidene)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R,5R)-4-methyl-5-(2-sulfanylethyl)-1-oxa-2,7-diazaspiro[2.4]heptan-6-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid?

3-[2-[(Z)-[(3E)-3-(3,3-dihydroxyprop-2-enylidene)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R,5R)-4-methyl-5-(2-sulfanylethyl)-1-oxa-2,7-diazaspiro[2.4]heptan-6-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 635.79 g/mol, XLogP of 2.79, 11 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(Z)-[(3E)-3-(3,3-dihydroxyprop-2-enylidene)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R,5R)-4-methyl-5-(2-sulfanylethyl)-1-oxa-2,7-diazaspiro[2.4]heptan-6-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 155488518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).