9H-fluoren-9-ylmethyl (2S,4R)-2-[[(4R)-7-(4,5-dichloro-1-hydroxypyridin-1-ium-2-yl)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxoheptan-4-yl]-(3-oxo-5-phenylpentyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate

C48H54Cl2N3O8+ — CID 157340992

About 9H-fluoren-9-ylmethyl (2S,4R)-2-[[(4R)-7-(4,5-dichloro-1-hydroxypyridin-1-ium-2-yl)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxoheptan-4-yl]-(3-oxo-5-phenylpentyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate

9H-fluoren-9-ylmethyl (2S,4R)-2-[[(4R)-7-(4,5-dichloro-1-hydroxypyridin-1-ium-2-yl)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxoheptan-4-yl]-(3-oxo-5-phenylpentyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate (PubChem CID 157340992) has the molecular formula C48H54Cl2N3O8+ and a molecular weight of 871.88 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (2S,4R)-2-[[(4R)-7-(4,5-dichloro-1-hydroxypyridin-1-ium-2-yl)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxoheptan-4-yl]-(3-oxo-5-phenylpentyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl (2S,4R)-2-[[(4R)-7-(4,5-dichloro-1-hydroxypyridin-1-ium-2-yl)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxoheptan-4-yl]-(3-oxo-5-phenylpentyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate
• PubChem CID: 157340992
• Molecular Formula: C48H54Cl2N3O8+
• Molecular Weight: 871.88 g/mol
• Exact Mass: 870.33
• IUPAC Name: 9H-fluoren-9-ylmethyl (2S,4R)-2-[[(4R)-7-(4,5-dichloro-1-hydroxypyridin-1-ium-2-yl)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxoheptan-4-yl]-(3-oxo-5-phenylpentyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate
• SMILES: C[C@@H]1C[C@@H](C(=O)N(CCC(=O)CCc2ccccc2)[C@H](CCC(=O)OC(C)(C)C)C(=O)CCc2cc(Cl)c(Cl)c[n+]2O)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1
• InChI: InChI=1S/C48H54Cl2N3O8/c1-31-26-43(52(28-31)47(58)60-30-39-37-16-10-8-14-35(37)36-15-9-11-17-38(36)39)46(57)51(25-24-34(54)20-18-32-12-6-5-7-13-32)42(21-23-45(56)61-48(2,3)4)44(55)22-19-33-27-40(49)41(50)29-53(33)59/h5-17,27,29,31,39,42-43,59H,18-26,28,30H2,1-4H3/q+1/t31-,42-,43+/m1/s1
• InChIKey: VPBCTVPEKAPQLG-JDRDQJKWSA-N
• XLogP: 8.59
• TPSA: 134.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.88
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (2S,4R)-2-[[(4R)-7-(4,5-dichloro-1-hydroxypyridin-1-ium-2-yl)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxoheptan-4-yl]-(3-oxo-5-phenylpentyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl (2S,4R)-2-[[(4R)-7-(4,5-dichloro-1-hydroxypyridin-1-ium-2-yl)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxoheptan-4-yl]-(3-oxo-5-phenylpentyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate (CID 157340992) is 9H-fluoren-9-ylmethyl (2S,4R)-2-[[(4R)-7-(4,5-dichloro-1-hydroxypyridin-1-ium-2-yl)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxoheptan-4-yl]-(3-oxo-5-phenylpentyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl (2S,4R)-2-[[(4R)-7-(4,5-dichloro-1-hydroxypyridin-1-ium-2-yl)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxoheptan-4-yl]-(3-oxo-5-phenylpentyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl (2S,4R)-2-[[(4R)-7-(4,5-dichloro-1-hydroxypyridin-1-ium-2-yl)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxoheptan-4-yl]-(3-oxo-5-phenylpentyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate is C[C@@H]1C[C@@H](C(=O)N(CCC(=O)CCc2ccccc2)[C@H](CCC(=O)OC(C)(C)C)C(=O)CCc2cc(Cl)c(Cl)c[n+]2O)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1.

What is the InChIKey of 9H-fluoren-9-ylmethyl (2S,4R)-2-[[(4R)-7-(4,5-dichloro-1-hydroxypyridin-1-ium-2-yl)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxoheptan-4-yl]-(3-oxo-5-phenylpentyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate?

The InChIKey is VPBCTVPEKAPQLG-JDRDQJKWSA-N. The full InChI is InChI=1S/C48H54Cl2N3O8/c1-31-26-43(52(28-31)47(58)60-30-39-37-16-10-8-14-35(37)36-15-9-11-17-38(36)39)46(57)51(25-24-34(54)20-18-32-12-6-5-7-13-32)42(21-23-45(56)61-48(2,3)4)44(55)22-19-33-27-40(49)41(50)29-53(33)59/h5-17,27,29,31,39,42-43,59H,18-26,28,30H2,1-4H3/q+1/t31-,42-,43+/m1/s1.

What are the key properties of 9H-fluoren-9-ylmethyl (2S,4R)-2-[[(4R)-7-(4,5-dichloro-1-hydroxypyridin-1-ium-2-yl)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxoheptan-4-yl]-(3-oxo-5-phenylpentyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate?

9H-fluoren-9-ylmethyl (2S,4R)-2-[[(4R)-7-(4,5-dichloro-1-hydroxypyridin-1-ium-2-yl)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxoheptan-4-yl]-(3-oxo-5-phenylpentyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate has a molecular weight of 871.88 g/mol, XLogP of 8.59, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl (2S,4R)-2-[[(4R)-7-(4,5-dichloro-1-hydroxypyridin-1-ium-2-yl)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxoheptan-4-yl]-(3-oxo-5-phenylpentyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 157340992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).