methyl (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(4-methyl-2-oxopiperazin-1-yl)dibenzofuran-3-yl]ethyl]amino]pentanoate

C26H30F3N3O4 — CID 156807103

IUPACmethyl (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(4-methyl-2-oxopiperazin-1-yl)dibenzofuran-3-yl]ethyl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)N[C@@H](c1ccc2c(c1)oc1ccc(N3CCN(C)CC3=O)cc12)C(F)(F)F
InChIInChI=1S/C26H30F3N3O4/c1-15(2)11-20(25(34)35-4)30-24(26(27,28)29)16-5-7-18-19-13-17(6-8-21(19)36-22(18)12-16)32-10-9-31(3)14-23(32)33/h5-8,12-13,15,20,24,30H,9-11,14H2,1-4H3/t20-,24-/m0/s1
InChIKeyANILVONTKBLKOR-RDPSFJRHSA-N
MW505.54 g/mol
LogP4.65
Rot. Bonds7

About methyl (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(4-methyl-2-oxopiperazin-1-yl)dibenzofuran-3-yl]ethyl]amino]pentanoate

methyl (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(4-methyl-2-oxopiperazin-1-yl)dibenzofuran-3-yl]ethyl]amino]pentanoate (PubChem CID 156807103) has the molecular formula C26H30F3N3O4 and a molecular weight of 505.54 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(4-methyl-2-oxopiperazin-1-yl)dibenzofuran-3-yl]ethyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(4-methyl-2-oxopiperazin-1-yl)dibenzofuran-3-yl]ethyl]amino]pentanoate
PubChem CID156807103
Molecular FormulaC26H30F3N3O4
Molecular Weight505.54 g/mol
Exact Mass505.22
IUPAC Namemethyl (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(4-methyl-2-oxopiperazin-1-yl)dibenzofuran-3-yl]ethyl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)N[C@@H](c1ccc2c(c1)oc1ccc(N3CCN(C)CC3=O)cc12)C(F)(F)F
InChIInChI=1S/C26H30F3N3O4/c1-15(2)11-20(25(34)35-4)30-24(26(27,28)29)16-5-7-18-19-13-17(6-8-21(19)36-22(18)12-16)32-10-9-31(3)14-23(32)33/h5-8,12-13,15,20,24,30H,9-11,14H2,1-4H3/t20-,24-/m0/s1
InChIKeyANILVONTKBLKOR-RDPSFJRHSA-N
XLogP4.65
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.54
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(4-methyl-2-oxopiperazin-1-yl)dibenzofuran-3-yl]ethyl]amino]pentanoate with MolForge

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Related Compounds

methyl (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(1-methylpiperidin-4-yl)dibenzofuran-3-yl]ethyl]amino]pentanoate
CID 156807056
N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-[8-(4-methylpiperazin-1-yl)dibenzofuran-3-yl]ethyl]amino]pentanamide
CID 166677539
tert-butyl 4-[7-[(1S)-2,2,2-trifluoro-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]ethyl]dibenzofuran-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166677436
(2S)-4-methyl-2-[[2,2,2-trifluoro-1-(8-formyldibenzofuran-3-yl)ethyl]amino]pentanoic acid
CID 175785765
7-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]dibenzofuran-2-carboxylic acid
CID 163770911
N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-[8-(4-methylpiperazin-1-yl)sulfonyldibenzofuran-3-yl]ethyl]amino]pentanamide
CID 166677144
(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1R)-2,2,2-trifluoro-1-(8-methoxydibenzofuran-3-yl)ethyl]amino]pentanamide
CID 163823529
(2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]dibenzofuran-3-yl]ethyl]amino]pentanoic acid
CID 156807068
(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(trifluoromethyl)dibenzofuran-3-yl]ethyl]amino]pentanamide
CID 156807179
2-[[(1S)-1-[8-(2-aminoethoxy)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
CID 156807218
methyl (2S)-2-[[1-(4-bromo-3-fluorophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoate
CID 156807081
N-(1-cyanocyclopropyl)-2-[[1-[8-(2,2-difluoro-1-hydroxyethyl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide;2,2,2-trifluoroacetic acid
CID 166666921

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(4-methyl-2-oxopiperazin-1-yl)dibenzofuran-3-yl]ethyl]amino]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(4-methyl-2-oxopiperazin-1-yl)dibenzofuran-3-yl]ethyl]amino]pentanoate (CID 156807103) is methyl (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(4-methyl-2-oxopiperazin-1-yl)dibenzofuran-3-yl]ethyl]amino]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(4-methyl-2-oxopiperazin-1-yl)dibenzofuran-3-yl]ethyl]amino]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(4-methyl-2-oxopiperazin-1-yl)dibenzofuran-3-yl]ethyl]amino]pentanoate is COC(=O)[C@H](CC(C)C)N[C@@H](c1ccc2c(c1)oc1ccc(N3CCN(C)CC3=O)cc12)C(F)(F)F.
What is the InChIKey of methyl (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(4-methyl-2-oxopiperazin-1-yl)dibenzofuran-3-yl]ethyl]amino]pentanoate?
The InChIKey is ANILVONTKBLKOR-RDPSFJRHSA-N. The full InChI is InChI=1S/C26H30F3N3O4/c1-15(2)11-20(25(34)35-4)30-24(26(27,28)29)16-5-7-18-19-13-17(6-8-21(19)36-22(18)12-16)32-10-9-31(3)14-23(32)33/h5-8,12-13,15,20,24,30H,9-11,14H2,1-4H3/t20-,24-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(4-methyl-2-oxopiperazin-1-yl)dibenzofuran-3-yl]ethyl]amino]pentanoate?
methyl (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(4-methyl-2-oxopiperazin-1-yl)dibenzofuran-3-yl]ethyl]amino]pentanoate has a molecular weight of 505.54 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(4-methyl-2-oxopiperazin-1-yl)dibenzofuran-3-yl]ethyl]amino]pentanoate is sourced from PubChem (CID 156807103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).