1-O-(9H-fluoren-9-ylmethyl) 2-O-[(E,4S)-2-oxonon-5-en-4-yl] (2S)-pyrrolidine-1,2-dicarboxylate;(4R)-4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxylic acid

C43H52N4O9S2 — CID 91033143

About 1-O-(9H-fluoren-9-ylmethyl) 2-O-[(E,4S)-2-oxonon-5-en-4-yl] (2S)-pyrrolidine-1,2-dicarboxylate;(4R)-4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxylic acid

1-O-(9H-fluoren-9-ylmethyl) 2-O-[(E,4S)-2-oxonon-5-en-4-yl] (2S)-pyrrolidine-1,2-dicarboxylate;(4R)-4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxylic acid (PubChem CID 91033143) has the molecular formula C43H52N4O9S2 and a molecular weight of 833.04 g/mol. Its IUPAC name is 1-O-(9H-fluoren-9-ylmethyl) 2-O-[(E,4S)-2-oxonon-5-en-4-yl] (2S)-pyrrolidine-1,2-dicarboxylate;(4R)-4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-O-(9H-fluoren-9-ylmethyl) 2-O-[(E,4S)-2-oxonon-5-en-4-yl] (2S)-pyrrolidine-1,2-dicarboxylate;(4R)-4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxylic acid
• PubChem CID: 91033143
• Molecular Formula: C43H52N4O9S2
• Molecular Weight: 833.04 g/mol
• Exact Mass: 832.32
• IUPAC Name: 1-O-(9H-fluoren-9-ylmethyl) 2-O-[(E,4S)-2-oxonon-5-en-4-yl] (2S)-pyrrolidine-1,2-dicarboxylate;(4R)-4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NCc1nc(C2=N[C@](C)(C(=O)O)CS2)cs1.CCC/C=C/[C@H](CC(C)=O)OC(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C29H33NO5.C14H19N3O4S2/c1-3-4-5-11-21(18-20(2)31)35-28(32)27-16-10-17-30(27)29(33)34-19-26-24-14-8-6-12-22(24)23-13-7-9-15-25(23)26;1-13(2,3)21-12(20)15-5-9-16-8(6-22-9)10-17-14(4,7-23-10)11(18)19/h5-9,11-15,21,26-27H,3-4,10,16-19H2,1-2H3;6H,5,7H2,1-4H3,(H,15,20)(H,18,19)/b11-5+;/t21-,27+;14-/m10/s1
• InChIKey: FXUXYZNZHTWQQX-VHIKVHTPSA-N
• XLogP: 8.15
• TPSA: 173.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.04
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-(9H-fluoren-9-ylmethyl) 2-O-[(E,4S)-2-oxonon-5-en-4-yl] (2S)-pyrrolidine-1,2-dicarboxylate;(4R)-4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 1-O-(9H-fluoren-9-ylmethyl) 2-O-[(E,4S)-2-oxonon-5-en-4-yl] (2S)-pyrrolidine-1,2-dicarboxylate;(4R)-4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxylic acid (CID 91033143) is 1-O-(9H-fluoren-9-ylmethyl) 2-O-[(E,4S)-2-oxonon-5-en-4-yl] (2S)-pyrrolidine-1,2-dicarboxylate;(4R)-4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 1-O-(9H-fluoren-9-ylmethyl) 2-O-[(E,4S)-2-oxonon-5-en-4-yl] (2S)-pyrrolidine-1,2-dicarboxylate;(4R)-4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 1-O-(9H-fluoren-9-ylmethyl) 2-O-[(E,4S)-2-oxonon-5-en-4-yl] (2S)-pyrrolidine-1,2-dicarboxylate;(4R)-4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxylic acid is CC(C)(C)OC(=O)NCc1nc(C2=N[C@](C)(C(=O)O)CS2)cs1.CCC/C=C/[C@H](CC(C)=O)OC(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 1-O-(9H-fluoren-9-ylmethyl) 2-O-[(E,4S)-2-oxonon-5-en-4-yl] (2S)-pyrrolidine-1,2-dicarboxylate;(4R)-4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxylic acid?

The InChIKey is FXUXYZNZHTWQQX-VHIKVHTPSA-N. The full InChI is InChI=1S/C29H33NO5.C14H19N3O4S2/c1-3-4-5-11-21(18-20(2)31)35-28(32)27-16-10-17-30(27)29(33)34-19-26-24-14-8-6-12-22(24)23-13-7-9-15-25(23)26;1-13(2,3)21-12(20)15-5-9-16-8(6-22-9)10-17-14(4,7-23-10)11(18)19/h5-9,11-15,21,26-27H,3-4,10,16-19H2,1-2H3;6H,5,7H2,1-4H3,(H,15,20)(H,18,19)/b11-5+;/t21-,27+;14-/m10/s1.

What are the key properties of 1-O-(9H-fluoren-9-ylmethyl) 2-O-[(E,4S)-2-oxonon-5-en-4-yl] (2S)-pyrrolidine-1,2-dicarboxylate;(4R)-4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxylic acid?

1-O-(9H-fluoren-9-ylmethyl) 2-O-[(E,4S)-2-oxonon-5-en-4-yl] (2S)-pyrrolidine-1,2-dicarboxylate;(4R)-4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxylic acid has a molecular weight of 833.04 g/mol, XLogP of 8.15, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-(9H-fluoren-9-ylmethyl) 2-O-[(E,4S)-2-oxonon-5-en-4-yl] (2S)-pyrrolidine-1,2-dicarboxylate;(4R)-4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 91033143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).