furan-2-ylmethyl 2-[[(2S)-1-[(2S,4R)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate

C26H36F3N5O8 — CID 143101993

IUPACfuran-2-ylmethyl 2-[[(2S)-1-[(2S,4R)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate
SMILESC[C@@H]1C[C@@H](C(=O)NC(CCC(F)(F)F)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)NCC(=O)OCc2ccco2)C(C)(C)C)C1
InChIInChI=1S/C26H36F3N5O8/c1-14-10-17(22(38)32-16(19(36)21(30)37)7-8-26(27,28)29)34(12-14)23(39)20(25(2,3)4)33-24(40)31-11-18(35)42-13-15-6-5-9-41-15/h5-6,9,14,16-17,20H,7-8,10-13H2,1-4H3,(H2,30,37)(H,32,38)(H2,31,33,40)/t14-,16?,17+,20-/m1/s1
InChIKeyDMFUSEWADMWSIL-ASQPVTKTSA-N
MW603.60 g/mol
LogP1.16
Rot. Bonds12

About furan-2-ylmethyl 2-[[(2S)-1-[(2S,4R)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate

furan-2-ylmethyl 2-[[(2S)-1-[(2S,4R)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate (PubChem CID 143101993) has the molecular formula C26H36F3N5O8 and a molecular weight of 603.60 g/mol. Its IUPAC name is furan-2-ylmethyl 2-[[(2S)-1-[(2S,4R)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate.

Molecular Properties

Compound Namefuran-2-ylmethyl 2-[[(2S)-1-[(2S,4R)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate
PubChem CID143101993
Molecular FormulaC26H36F3N5O8
Molecular Weight603.60 g/mol
Exact Mass603.25
IUPAC Namefuran-2-ylmethyl 2-[[(2S)-1-[(2S,4R)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate
SMILESC[C@@H]1C[C@@H](C(=O)NC(CCC(F)(F)F)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)NCC(=O)OCc2ccco2)C(C)(C)C)C1
InChIInChI=1S/C26H36F3N5O8/c1-14-10-17(22(38)32-16(19(36)21(30)37)7-8-26(27,28)29)34(12-14)23(39)20(25(2,3)4)33-24(40)31-11-18(35)42-13-15-6-5-9-41-15/h5-6,9,14,16-17,20H,7-8,10-13H2,1-4H3,(H2,30,37)(H,32,38)(H2,31,33,40)/t14-,16?,17+,20-/m1/s1
InChIKeyDMFUSEWADMWSIL-ASQPVTKTSA-N
XLogP1.16
TPSA190.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.60
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze furan-2-ylmethyl 2-[[(2S)-1-[(2S,4R)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate with MolForge

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Related Compounds

benzyl 2-[[1-[(4R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;propane
CID 143355279
benzyl 2-[[1-(2,4-dimethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate
CID 143102515
cyclopentyl 2-[[1-[(2S,4R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate
CID 143355250
furan-2-ylmethyl 2-[[2-[(2S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]acetate
CID 143360271
furan-2-ylmethyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
CID 143362335
N-(1-amino-5-methyl-1,2-dioxooctan-3-yl)-1-[2-[[2-(diethylamino)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide
CID 143315155
cyclopropylmethyl 2-[[1-[(2S)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;propane
CID 143355532
benzyl 2-[[2-[(2S,4R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]acetate;cyclohexane;propane
CID 143354557
ethane;furan-2-ylmethyl 2-[[1-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]propanoate;propane
CID 143360336
benzyl 2-[[1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate
CID 143102484
(2S,4R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[[2-oxo-2-(1,3,4,5-tetrahydroisoindol-2-yl)ethyl]carbamoylamino]butanoyl]-4-methylpyrrolidine-2-carboxamide
CID 143362919
(2S,4R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[[1-(4-methylphenyl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-4-methylpyrrolidine-2-carboxamide
CID 143361863

Frequently Asked Questions

What is the IUPAC name of furan-2-ylmethyl 2-[[(2S)-1-[(2S,4R)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate?
The IUPAC name of furan-2-ylmethyl 2-[[(2S)-1-[(2S,4R)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate (CID 143101993) is furan-2-ylmethyl 2-[[(2S)-1-[(2S,4R)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate.
What is the SMILES notation for furan-2-ylmethyl 2-[[(2S)-1-[(2S,4R)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate?
The canonical SMILES for furan-2-ylmethyl 2-[[(2S)-1-[(2S,4R)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate is C[C@@H]1C[C@@H](C(=O)NC(CCC(F)(F)F)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)NCC(=O)OCc2ccco2)C(C)(C)C)C1.
What is the InChIKey of furan-2-ylmethyl 2-[[(2S)-1-[(2S,4R)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate?
The InChIKey is DMFUSEWADMWSIL-ASQPVTKTSA-N. The full InChI is InChI=1S/C26H36F3N5O8/c1-14-10-17(22(38)32-16(19(36)21(30)37)7-8-26(27,28)29)34(12-14)23(39)20(25(2,3)4)33-24(40)31-11-18(35)42-13-15-6-5-9-41-15/h5-6,9,14,16-17,20H,7-8,10-13H2,1-4H3,(H2,30,37)(H,32,38)(H2,31,33,40)/t14-,16?,17+,20-/m1/s1.
What are the key properties of furan-2-ylmethyl 2-[[(2S)-1-[(2S,4R)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate?
furan-2-ylmethyl 2-[[(2S)-1-[(2S,4R)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate has a molecular weight of 603.60 g/mol, XLogP of 1.16, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-ylmethyl 2-[[(2S)-1-[(2S,4R)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate is sourced from PubChem (CID 143101993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).