[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate

C24H26F2N2O4 — CID 41082469

IUPAC[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)O[C@H](C)C(=O)N1c2ccccc2C[C@@H]1C
InChIInChI=1S/C24H26F2N2O4/c1-13(2)21(27-22(29)20-17(25)9-7-10-18(20)26)24(31)32-15(4)23(30)28-14(3)12-16-8-5-6-11-19(16)28/h5-11,13-15,21H,12H2,1-4H3,(H,27,29)/t14-,15+,21-/m0/s1
InChIKeyYAOXMLAHRDMURR-ZSDSOXJFSA-N
MW444.48 g/mol
LogP3.63
Rot. Bonds6

About [(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate

[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate (PubChem CID 41082469) has the molecular formula C24H26F2N2O4 and a molecular weight of 444.48 g/mol. Its IUPAC name is [(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate
PubChem CID41082469
Molecular FormulaC24H26F2N2O4
Molecular Weight444.48 g/mol
Exact Mass444.19
IUPAC Name[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)O[C@H](C)C(=O)N1c2ccccc2C[C@@H]1C
InChIInChI=1S/C24H26F2N2O4/c1-13(2)21(27-22(29)20-17(25)9-7-10-18(20)26)24(31)32-15(4)23(30)28-14(3)12-16-8-5-6-11-19(16)28/h5-11,13-15,21H,12H2,1-4H3,(H,27,29)/t14-,15+,21-/m0/s1
InChIKeyYAOXMLAHRDMURR-ZSDSOXJFSA-N
XLogP3.63
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7864154
[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 7676224
[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970450
[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-(2-fluorophenoxy)acetate
CID 9140194
[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 7723620
(2R)-2-amino-3-methyl-1-(2-methyl-2,3-dihydroindol-1-yl)butan-1-one
CID 79011425
tert-butyl N-[3-methyl-1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxobutan-2-yl]carbamate
CID 110427478
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664061
2-O-methyl 6-O-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] pyridine-2,6-dicarboxylate
CID 97024884
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926452
[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926451
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-methylbenzoate
CID 7717966

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate (CID 41082469) is [(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)O[C@H](C)C(=O)N1c2ccccc2C[C@@H]1C.
What is the InChIKey of [(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is YAOXMLAHRDMURR-ZSDSOXJFSA-N. The full InChI is InChI=1S/C24H26F2N2O4/c1-13(2)21(27-22(29)20-17(25)9-7-10-18(20)26)24(31)32-15(4)23(30)28-14(3)12-16-8-5-6-11-19(16)28/h5-11,13-15,21H,12H2,1-4H3,(H,27,29)/t14-,15+,21-/m0/s1.
What are the key properties of [(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate?
[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 444.48 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 41082469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).