[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(2,2-dimethylpropanoylperoxy)phosphoryl] 2,2-dimethylpropaneperoxoate

C34H39ClF2N3O10P — CID 118324243

IUPAC[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(2,2-dimethylpropanoylperoxy)phosphoryl] 2,2-dimethylpropaneperoxoate
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(P(=O)(OOC(=O)C(C)(C)C)OOC(=O)C(C)(C)C)ccc12
InChIInChI=1S/C34H39ClF2N3O10P/c1-19(41)24-17-39(18-28(42)40-16-21(36)13-27(40)30(43)38-15-20-9-8-10-25(35)29(20)37)26-14-22(11-12-23(24)26)51(46,49-47-31(44)33(2,3)4)50-48-32(45)34(5,6)7/h8-12,14,17,21,27H,13,15-16,18H2,1-7H3,(H,38,43)/t21-,27+/m1/s1
InChIKeyVWPXTWIKBTUMMH-ZBLYBZFDSA-N
MW754.12 g/mol
LogP5.75
Rot. Bonds11

About [[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(2,2-dimethylpropanoylperoxy)phosphoryl] 2,2-dimethylpropaneperoxoate

[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(2,2-dimethylpropanoylperoxy)phosphoryl] 2,2-dimethylpropaneperoxoate (PubChem CID 118324243) has the molecular formula C34H39ClF2N3O10P and a molecular weight of 754.12 g/mol. Its IUPAC name is [[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(2,2-dimethylpropanoylperoxy)phosphoryl] 2,2-dimethylpropaneperoxoate.

Molecular Properties

Compound Name[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(2,2-dimethylpropanoylperoxy)phosphoryl] 2,2-dimethylpropaneperoxoate
PubChem CID118324243
Molecular FormulaC34H39ClF2N3O10P
Molecular Weight754.12 g/mol
Exact Mass753.20
IUPAC Name[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(2,2-dimethylpropanoylperoxy)phosphoryl] 2,2-dimethylpropaneperoxoate
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(P(=O)(OOC(=O)C(C)(C)C)OOC(=O)C(C)(C)C)ccc12
InChIInChI=1S/C34H39ClF2N3O10P/c1-19(41)24-17-39(18-28(42)40-16-21(36)13-27(40)30(43)38-15-20-9-8-10-25(35)29(20)37)26-14-22(11-12-23(24)26)51(46,49-47-31(44)33(2,3)4)50-48-32(45)34(5,6)7/h8-12,14,17,21,27H,13,15-16,18H2,1-7H3,(H,38,43)/t21-,27+/m1/s1
InChIKeyVWPXTWIKBTUMMH-ZBLYBZFDSA-N
XLogP5.75
TPSA159.54 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.12
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(2,2-dimethylpropanoylperoxy)phosphoryl] 2,2-dimethylpropaneperoxoate?
The IUPAC name of [[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(2,2-dimethylpropanoylperoxy)phosphoryl] 2,2-dimethylpropaneperoxoate (CID 118324243) is [[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(2,2-dimethylpropanoylperoxy)phosphoryl] 2,2-dimethylpropaneperoxoate.
What is the SMILES notation for [[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(2,2-dimethylpropanoylperoxy)phosphoryl] 2,2-dimethylpropaneperoxoate?
The canonical SMILES for [[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(2,2-dimethylpropanoylperoxy)phosphoryl] 2,2-dimethylpropaneperoxoate is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(P(=O)(OOC(=O)C(C)(C)C)OOC(=O)C(C)(C)C)ccc12.
What is the InChIKey of [[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(2,2-dimethylpropanoylperoxy)phosphoryl] 2,2-dimethylpropaneperoxoate?
The InChIKey is VWPXTWIKBTUMMH-ZBLYBZFDSA-N. The full InChI is InChI=1S/C34H39ClF2N3O10P/c1-19(41)24-17-39(18-28(42)40-16-21(36)13-27(40)30(43)38-15-20-9-8-10-25(35)29(20)37)26-14-22(11-12-23(24)26)51(46,49-47-31(44)33(2,3)4)50-48-32(45)34(5,6)7/h8-12,14,17,21,27H,13,15-16,18H2,1-7H3,(H,38,43)/t21-,27+/m1/s1.
What are the key properties of [[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(2,2-dimethylpropanoylperoxy)phosphoryl] 2,2-dimethylpropaneperoxoate?
[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(2,2-dimethylpropanoylperoxy)phosphoryl] 2,2-dimethylpropaneperoxoate has a molecular weight of 754.12 g/mol, XLogP of 5.75, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(2,2-dimethylpropanoylperoxy)phosphoryl] 2,2-dimethylpropaneperoxoate is sourced from PubChem (CID 118324243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).