[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] 3-(trifluoromethyl)benzoate

C34H33F3N2O10 — CID 59653334

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] 3-(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)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C34H33F3N2O10/c1-18(2)30(41)48-27-19(3)47-33(44)24(17-46-32(43)23(27)15-20-9-6-5-7-10-20)39-29(40)26-28(25(45-4)13-14-38-26)49-31(42)21-11-8-12-22(16-21)34(35,36)37/h5-14,16,18-19,23-24,27H,15,17H2,1-4H3,(H,39,40)/t19-,23+,24-,27-/m0/s1
InChIKeyMKBSRROLZMYRCH-LEEMKOPYSA-N
MW686.64 g/mol
LogP4.34
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] 3-(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] 3-(trifluoromethyl)benzoate (PubChem CID 59653334) has the molecular formula C34H33F3N2O10 and a molecular weight of 686.64 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] 3-(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] 3-(trifluoromethyl)benzoate
PubChem CID59653334
Molecular FormulaC34H33F3N2O10
Molecular Weight686.64 g/mol
Exact Mass686.21
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] 3-(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)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C34H33F3N2O10/c1-18(2)30(41)48-27-19(3)47-33(44)24(17-46-32(43)23(27)15-20-9-6-5-7-10-20)39-29(40)26-28(25(45-4)13-14-38-26)49-31(42)21-11-8-12-22(16-21)34(35,36)37/h5-14,16,18-19,23-24,27H,15,17H2,1-4H3,(H,39,40)/t19-,23+,24-,27-/m0/s1
InChIKeyMKBSRROLZMYRCH-LEEMKOPYSA-N
XLogP4.34
TPSA156.42 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.64
LogP ≤ 54.34
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] 3-(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] 3-(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] 3-(trifluoromethyl)benzoate (CID 59653334) 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] 3-(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] 3-(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] 3-(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)c1cccc(C(F)(F)F)c1.
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] 3-(trifluoromethyl)benzoate?
The InChIKey is MKBSRROLZMYRCH-LEEMKOPYSA-N. The full InChI is InChI=1S/C34H33F3N2O10/c1-18(2)30(41)48-27-19(3)47-33(44)24(17-46-32(43)23(27)15-20-9-6-5-7-10-20)39-29(40)26-28(25(45-4)13-14-38-26)49-31(42)21-11-8-12-22(16-21)34(35,36)37/h5-14,16,18-19,23-24,27H,15,17H2,1-4H3,(H,39,40)/t19-,23+,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] 3-(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] 3-(trifluoromethyl)benzoate has a molecular weight of 686.64 g/mol, XLogP of 4.34, 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] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 59653334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).