[2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 4-fluoro-2-(trifluoromethyl)benzoate

C34H32F4N2O10 — CID 59653320

IUPAC[2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 4-fluoro-2-(trifluoromethyl)benzoate
SMILESCOc1ccnc(C(=O)N[C@H]2COC(=O)[C@H](Cc3ccccc3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)c1OC(=O)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C34H32F4N2O10/c1-17(2)30(42)49-27-18(3)48-33(45)24(16-47-31(43)22(27)14-19-8-6-5-7-9-19)40-29(41)26-28(25(46-4)12-13-39-26)50-32(44)21-11-10-20(35)15-23(21)34(36,37)38/h5-13,15,17-18,22,24,27H,14,16H2,1-4H3,(H,40,41)/t18-,22+,24-,27-/m0/s1
InChIKeyPVBQTKGQHCJZOZ-XCAPYPJSSA-N
MW704.63 g/mol
LogP4.48
Rot. Bonds9

About [2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 4-fluoro-2-(trifluoromethyl)benzoate

[2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 4-fluoro-2-(trifluoromethyl)benzoate (PubChem CID 59653320) has the molecular formula C34H32F4N2O10 and a molecular weight of 704.63 g/mol. Its IUPAC name is [2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 4-fluoro-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 4-fluoro-2-(trifluoromethyl)benzoate
PubChem CID59653320
Molecular FormulaC34H32F4N2O10
Molecular Weight704.63 g/mol
Exact Mass704.20
IUPAC Name[2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 4-fluoro-2-(trifluoromethyl)benzoate
SMILESCOc1ccnc(C(=O)N[C@H]2COC(=O)[C@H](Cc3ccccc3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)c1OC(=O)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C34H32F4N2O10/c1-17(2)30(42)49-27-18(3)48-33(45)24(16-47-31(43)22(27)14-19-8-6-5-7-9-19)40-29(41)26-28(25(46-4)12-13-39-26)50-32(44)21-11-10-20(35)15-23(21)34(36,37)38/h5-13,15,17-18,22,24,27H,14,16H2,1-4H3,(H,40,41)/t18-,22+,24-,27-/m0/s1
InChIKeyPVBQTKGQHCJZOZ-XCAPYPJSSA-N
XLogP4.48
TPSA156.42 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.63
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 4-fluoro-2-(trifluoromethyl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 4-fluoro-2-(trifluoromethyl)benzoate?
The IUPAC name of [2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 4-fluoro-2-(trifluoromethyl)benzoate (CID 59653320) is [2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 4-fluoro-2-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 4-fluoro-2-(trifluoromethyl)benzoate?
The canonical SMILES for [2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 4-fluoro-2-(trifluoromethyl)benzoate is COc1ccnc(C(=O)N[C@H]2COC(=O)[C@H](Cc3ccccc3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)c1OC(=O)c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of [2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 4-fluoro-2-(trifluoromethyl)benzoate?
The InChIKey is PVBQTKGQHCJZOZ-XCAPYPJSSA-N. The full InChI is InChI=1S/C34H32F4N2O10/c1-17(2)30(42)49-27-18(3)48-33(45)24(16-47-31(43)22(27)14-19-8-6-5-7-9-19)40-29(41)26-28(25(46-4)12-13-39-26)50-32(44)21-11-10-20(35)15-23(21)34(36,37)38/h5-13,15,17-18,22,24,27H,14,16H2,1-4H3,(H,40,41)/t18-,22+,24-,27-/m0/s1.
What are the key properties of [2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 4-fluoro-2-(trifluoromethyl)benzoate?
[2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 4-fluoro-2-(trifluoromethyl)benzoate has a molecular weight of 704.63 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 4-fluoro-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 59653320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).