(2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-N-(3-deuterio-3-methylbutyl)-4-methylpentanamide;(2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-4-methyl-N-(1,1,2,2,3-pentadeuterio-3-methylbutyl)pentanamide;tert-butyl (3R)-3-[(3-deuterio-3-methylbutyl)carbamoyl]-5-methylhexanoate;ethyl (2S,3S)-3-[(3R)-3-[(3-deuterio-3-methylbutyl)carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylate;ethyl (2S,3S)-3-[(3R)-5-methyl-3-[(1,1,2,2,3-pentadeuterio-3-methylbutyl)carbamoyl]hexanoyl]oxirane-2-carboxylate;methane

C90H165N5O21 — CID 158549898

IUPAC(2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-N-(3-deuterio-3-methylbutyl)-4-methylpentanamide;(2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-4-methyl-N-(1,1,2,2,3-pentadeuterio-3-methylbutyl)pentanamide;tert-butyl (3R)-3-[(3-deuterio-3-methylbutyl)carbamoyl]-5-methylhexanoate;ethyl (2S,3S)-3-[(3R)-3-[(3-deuterio-3-methylbutyl)carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylate;ethyl (2S,3S)-3-[(3R)-5-methyl-3-[(1,1,2,2,3-pentadeuterio-3-methylbutyl)carbamoyl]hexanoyl]oxirane-2-carboxylate;methane
SMILESC.C.C.[2H]C(C)(C)C([2H])([2H])C([2H])([2H])NC(=O)[C@@H](CC(=O)[C@H]1O[C@@H]1C(=O)OCC)CC(C)C.[2H]C(C)(C)C([2H])([2H])C([2H])([2H])NC(=O)[C@@H](CC(=O)[C@H]1O[C@@H]1C(C)=O)CC(C)C.[2H]C(C)(C)CCNC(=O)[C@@H](CC(=O)OC(C)(C)C)CC(C)C.[2H]C(C)(C)CCNC(=O)[C@@H](CC(=O)[C@H]1O[C@@H]1C(=O)OCC)CC(C)C.[2H]C(C)(C)CCNC(=O)[C@@H](CC(=O)[C@H]1O[C@@H]1C(C)=O)CC(C)C
InChIInChI=1S/2C18H31NO5.2C17H29NO4.C17H33NO3.3CH4/c2*1-6-23-18(22)16-15(24-16)14(20)10-13(9-12(4)5)17(21)19-8-7-11(2)3;2*1-10(2)6-7-18-17(21)13(8-11(3)4)9-14(20)16-15(22-16)12(5)19;1-12(2)8-9-18-16(20)14(10-13(3)4)11-15(19)21-17(5,6)7;;;/h2*11-13,15-16H,6-10H2,1-5H3,(H,19,21);2*10-11,13,15-16H,6-9H2,1-5H3,(H,18,21);12-14H,8-11H2,1-7H3,(H,18,20);3*1H4/t2*13-,15-,16+;2*13-,15-,16-;14-;;;/m11111.../s1/i7D2,8D2,11D;11D;6D2,7D2,10D;10D;12D;;;
InChIKeyHPOXHUHYIQYCOR-WORGWEPTSA-N
MW1666.40 g/mol
LogP13.91
Rot. Bonds50

About (2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-N-(3-deuterio-3-methylbutyl)-4-methylpentanamide;(2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-4-methyl-N-(1,1,2,2,3-pentadeuterio-3-methylbutyl)pentanamide;tert-butyl (3R)-3-[(3-deuterio-3-methylbutyl)carbamoyl]-5-methylhexanoate;ethyl (2S,3S)-3-[(3R)-3-[(3-deuterio-3-methylbutyl)carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylate;ethyl (2S,3S)-3-[(3R)-5-methyl-3-[(1,1,2,2,3-pentadeuterio-3-methylbutyl)carbamoyl]hexanoyl]oxirane-2-carboxylate;methane

(2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-N-(3-deuterio-3-methylbutyl)-4-methylpentanamide;(2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-4-methyl-N-(1,1,2,2,3-pentadeuterio-3-methylbutyl)pentanamide;tert-butyl (3R)-3-[(3-deuterio-3-methylbutyl)carbamoyl]-5-methylhexanoate;ethyl (2S,3S)-3-[(3R)-3-[(3-deuterio-3-methylbutyl)carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylate;ethyl (2S,3S)-3-[(3R)-5-methyl-3-[(1,1,2,2,3-pentadeuterio-3-methylbutyl)carbamoyl]hexanoyl]oxirane-2-carboxylate;methane (PubChem CID 158549898) has the molecular formula C90H165N5O21 and a molecular weight of 1666.40 g/mol. Its IUPAC name is (2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-N-(3-deuterio-3-methylbutyl)-4-methylpentanamide;(2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-4-methyl-N-(1,1,2,2,3-pentadeuterio-3-methylbutyl)pentanamide;tert-butyl (3R)-3-[(3-deuterio-3-methylbutyl)carbamoyl]-5-methylhexanoate;ethyl (2S,3S)-3-[(3R)-3-[(3-deuterio-3-methylbutyl)carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylate;ethyl (2S,3S)-3-[(3R)-5-methyl-3-[(1,1,2,2,3-pentadeuterio-3-methylbutyl)carbamoyl]hexanoyl]oxirane-2-carboxylate;methane.

Molecular Properties

Compound Name(2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-N-(3-deuterio-3-methylbutyl)-4-methylpentanamide;(2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-4-methyl-N-(1,1,2,2,3-pentadeuterio-3-methylbutyl)pentanamide;tert-butyl (3R)-3-[(3-deuterio-3-methylbutyl)carbamoyl]-5-methylhexanoate;ethyl (2S,3S)-3-[(3R)-3-[(3-deuterio-3-methylbutyl)carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylate;ethyl (2S,3S)-3-[(3R)-5-methyl-3-[(1,1,2,2,3-pentadeuterio-3-methylbutyl)carbamoyl]hexanoyl]oxirane-2-carboxylate;methane
PubChem CID158549898
Molecular FormulaC90H165N5O21
Molecular Weight1666.40 g/mol
Exact Mass1665.28
IUPAC Name(2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-N-(3-deuterio-3-methylbutyl)-4-methylpentanamide;(2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-4-methyl-N-(1,1,2,2,3-pentadeuterio-3-methylbutyl)pentanamide;tert-butyl (3R)-3-[(3-deuterio-3-methylbutyl)carbamoyl]-5-methylhexanoate;ethyl (2S,3S)-3-[(3R)-3-[(3-deuterio-3-methylbutyl)carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylate;ethyl (2S,3S)-3-[(3R)-5-methyl-3-[(1,1,2,2,3-pentadeuterio-3-methylbutyl)carbamoyl]hexanoyl]oxirane-2-carboxylate;methane
SMILESC.C.C.[2H]C(C)(C)C([2H])([2H])C([2H])([2H])NC(=O)[C@@H](CC(=O)[C@H]1O[C@@H]1C(=O)OCC)CC(C)C.[2H]C(C)(C)C([2H])([2H])C([2H])([2H])NC(=O)[C@@H](CC(=O)[C@H]1O[C@@H]1C(C)=O)CC(C)C.[2H]C(C)(C)CCNC(=O)[C@@H](CC(=O)OC(C)(C)C)CC(C)C.[2H]C(C)(C)CCNC(=O)[C@@H](CC(=O)[C@H]1O[C@@H]1C(=O)OCC)CC(C)C.[2H]C(C)(C)CCNC(=O)[C@@H](CC(=O)[C@H]1O[C@@H]1C(C)=O)CC(C)C
InChIInChI=1S/2C18H31NO5.2C17H29NO4.C17H33NO3.3CH4/c2*1-6-23-18(22)16-15(24-16)14(20)10-13(9-12(4)5)17(21)19-8-7-11(2)3;2*1-10(2)6-7-18-17(21)13(8-11(3)4)9-14(20)16-15(22-16)12(5)19;1-12(2)8-9-18-16(20)14(10-13(3)4)11-15(19)21-17(5,6)7;;;/h2*11-13,15-16H,6-10H2,1-5H3,(H,19,21);2*10-11,13,15-16H,6-9H2,1-5H3,(H,18,21);12-14H,8-11H2,1-7H3,(H,18,20);3*1H4/t2*13-,15-,16+;2*13-,15-,16-;14-;;;/m11111.../s1/i7D2,8D2,11D;11D;6D2,7D2,10D;10D;12D;;;
InChIKeyHPOXHUHYIQYCOR-WORGWEPTSA-N
XLogP13.91
TPSA376.94 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds50
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001666.40
LogP ≤ 513.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze (2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-N-(3-deuterio-3-methylbutyl)-4-methylpentanamide;(2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-4-methyl-N-(1,1,2,2,3-pentadeuterio-3-methylbutyl)pentanamide;tert-butyl (3R)-3-[(3-deuterio-3-methylbutyl)carbamoyl]-5-methylhexanoate;ethyl (2S,3S)-3-[(3R)-3-[(3-deuterio-3-methylbutyl)carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylate;ethyl (2S,3S)-3-[(3R)-5-methyl-3-[(1,1,2,2,3-pentadeuterio-3-methylbutyl)carbamoyl]hexanoyl]oxirane-2-carboxylate;methane with MolForge

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Launch Full Analysis

Related Compounds

ethyl (2S,3S)-3-[5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylate
CID 157480640
ethyl (2S,3S)-3-[(3S)-3,4,4,5,6,6,6-heptadeuterio-5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylate
CID 58248931
ethyl (2S,3S)-3-[[(2S)-4-methyl-1-[(1,1,2,2,3,4,4,4-octadeuterio-3-methylbutyl)amino]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 129223619
ethyl (2R,3R)-3-[(3R)-3-[(6-amino-6-iminohexyl)carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylate
CID 162010441
(2R)-4,5,5,5-tetradeuterio-4-methyl-N-(3-methylbutyl)-2-[2-[(2S,3R)-3-methyloxiran-2-yl]-2-oxoethyl]pentanamide
CID 58248913
ethyl (2S)-4-methyl-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]pentanoate
CID 22852507
ethyl (2S)-3-[[1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 168985856
tert-butyl N-[(2S)-4-methyl-1-[[1,1,2,2,3,4,4,4-octadeuterio-3-(trideuteriomethyl)butyl]amino]-1-oxopentan-2-yl]carbamate
CID 50943912
ethyl (4S,5S)-5-acetyl-2-ethoxy-1,3-dioxolane-4-carboxylate
CID 163982638
ethyl (3S)-3-[[(2S)-4-methyl-1-(2-methylpropoxy)pentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 24888663
ethyl (2S,3S)-3-[[(2S)-4,4,4-trifluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 168985850
3-O-ethyl 2-O-(2-methylpropyl) (2R,3S)-oxirane-2,3-dicarboxylate
CID 10242413

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-N-(3-deuterio-3-methylbutyl)-4-methylpentanamide;(2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-4-methyl-N-(1,1,2,2,3-pentadeuterio-3-methylbutyl)pentanamide;tert-butyl (3R)-3-[(3-deuterio-3-methylbutyl)carbamoyl]-5-methylhexanoate;ethyl (2S,3S)-3-[(3R)-3-[(3-deuterio-3-methylbutyl)carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylate;ethyl (2S,3S)-3-[(3R)-5-methyl-3-[(1,1,2,2,3-pentadeuterio-3-methylbutyl)carbamoyl]hexanoyl]oxirane-2-carboxylate;methane?
The IUPAC name of (2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-N-(3-deuterio-3-methylbutyl)-4-methylpentanamide;(2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-4-methyl-N-(1,1,2,2,3-pentadeuterio-3-methylbutyl)pentanamide;tert-butyl (3R)-3-[(3-deuterio-3-methylbutyl)carbamoyl]-5-methylhexanoate;ethyl (2S,3S)-3-[(3R)-3-[(3-deuterio-3-methylbutyl)carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylate;ethyl (2S,3S)-3-[(3R)-5-methyl-3-[(1,1,2,2,3-pentadeuterio-3-methylbutyl)carbamoyl]hexanoyl]oxirane-2-carboxylate;methane (CID 158549898) is (2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-N-(3-deuterio-3-methylbutyl)-4-methylpentanamide;(2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-4-methyl-N-(1,1,2,2,3-pentadeuterio-3-methylbutyl)pentanamide;tert-butyl (3R)-3-[(3-deuterio-3-methylbutyl)carbamoyl]-5-methylhexanoate;ethyl (2S,3S)-3-[(3R)-3-[(3-deuterio-3-methylbutyl)carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylate;ethyl (2S,3S)-3-[(3R)-5-methyl-3-[(1,1,2,2,3-pentadeuterio-3-methylbutyl)carbamoyl]hexanoyl]oxirane-2-carboxylate;methane.
What is the SMILES notation for (2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-N-(3-deuterio-3-methylbutyl)-4-methylpentanamide;(2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-4-methyl-N-(1,1,2,2,3-pentadeuterio-3-methylbutyl)pentanamide;tert-butyl (3R)-3-[(3-deuterio-3-methylbutyl)carbamoyl]-5-methylhexanoate;ethyl (2S,3S)-3-[(3R)-3-[(3-deuterio-3-methylbutyl)carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylate;ethyl (2S,3S)-3-[(3R)-5-methyl-3-[(1,1,2,2,3-pentadeuterio-3-methylbutyl)carbamoyl]hexanoyl]oxirane-2-carboxylate;methane?
The canonical SMILES for (2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-N-(3-deuterio-3-methylbutyl)-4-methylpentanamide;(2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-4-methyl-N-(1,1,2,2,3-pentadeuterio-3-methylbutyl)pentanamide;tert-butyl (3R)-3-[(3-deuterio-3-methylbutyl)carbamoyl]-5-methylhexanoate;ethyl (2S,3S)-3-[(3R)-3-[(3-deuterio-3-methylbutyl)carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylate;ethyl (2S,3S)-3-[(3R)-5-methyl-3-[(1,1,2,2,3-pentadeuterio-3-methylbutyl)carbamoyl]hexanoyl]oxirane-2-carboxylate;methane is C.C.C.[2H]C(C)(C)C([2H])([2H])C([2H])([2H])NC(=O)[C@@H](CC(=O)[C@H]1O[C@@H]1C(=O)OCC)CC(C)C.[2H]C(C)(C)C([2H])([2H])C([2H])([2H])NC(=O)[C@@H](CC(=O)[C@H]1O[C@@H]1C(C)=O)CC(C)C.[2H]C(C)(C)CCNC(=O)[C@@H](CC(=O)OC(C)(C)C)CC(C)C.[2H]C(C)(C)CCNC(=O)[C@@H](CC(=O)[C@H]1O[C@@H]1C(=O)OCC)CC(C)C.[2H]C(C)(C)CCNC(=O)[C@@H](CC(=O)[C@H]1O[C@@H]1C(C)=O)CC(C)C.
What is the InChIKey of (2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-N-(3-deuterio-3-methylbutyl)-4-methylpentanamide;(2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-4-methyl-N-(1,1,2,2,3-pentadeuterio-3-methylbutyl)pentanamide;tert-butyl (3R)-3-[(3-deuterio-3-methylbutyl)carbamoyl]-5-methylhexanoate;ethyl (2S,3S)-3-[(3R)-3-[(3-deuterio-3-methylbutyl)carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylate;ethyl (2S,3S)-3-[(3R)-5-methyl-3-[(1,1,2,2,3-pentadeuterio-3-methylbutyl)carbamoyl]hexanoyl]oxirane-2-carboxylate;methane?
The InChIKey is HPOXHUHYIQYCOR-WORGWEPTSA-N. The full InChI is InChI=1S/2C18H31NO5.2C17H29NO4.C17H33NO3.3CH4/c2*1-6-23-18(22)16-15(24-16)14(20)10-13(9-12(4)5)17(21)19-8-7-11(2)3;2*1-10(2)6-7-18-17(21)13(8-11(3)4)9-14(20)16-15(22-16)12(5)19;1-12(2)8-9-18-16(20)14(10-13(3)4)11-15(19)21-17(5,6)7;;;/h2*11-13,15-16H,6-10H2,1-5H3,(H,19,21);2*10-11,13,15-16H,6-9H2,1-5H3,(H,18,21);12-14H,8-11H2,1-7H3,(H,18,20);3*1H4/t2*13-,15-,16+;2*13-,15-,16-;14-;;;/m11111.../s1/i7D2,8D2,11D;11D;6D2,7D2,10D;10D;12D;;;.
What are the key properties of (2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-N-(3-deuterio-3-methylbutyl)-4-methylpentanamide;(2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-4-methyl-N-(1,1,2,2,3-pentadeuterio-3-methylbutyl)pentanamide;tert-butyl (3R)-3-[(3-deuterio-3-methylbutyl)carbamoyl]-5-methylhexanoate;ethyl (2S,3S)-3-[(3R)-3-[(3-deuterio-3-methylbutyl)carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylate;ethyl (2S,3S)-3-[(3R)-5-methyl-3-[(1,1,2,2,3-pentadeuterio-3-methylbutyl)carbamoyl]hexanoyl]oxirane-2-carboxylate;methane?
(2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-N-(3-deuterio-3-methylbutyl)-4-methylpentanamide;(2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-4-methyl-N-(1,1,2,2,3-pentadeuterio-3-methylbutyl)pentanamide;tert-butyl (3R)-3-[(3-deuterio-3-methylbutyl)carbamoyl]-5-methylhexanoate;ethyl (2S,3S)-3-[(3R)-3-[(3-deuterio-3-methylbutyl)carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylate;ethyl (2S,3S)-3-[(3R)-5-methyl-3-[(1,1,2,2,3-pentadeuterio-3-methylbutyl)carbamoyl]hexanoyl]oxirane-2-carboxylate;methane has a molecular weight of 1666.40 g/mol, XLogP of 13.91, 50 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-N-(3-deuterio-3-methylbutyl)-4-methylpentanamide;(2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-4-methyl-N-(1,1,2,2,3-pentadeuterio-3-methylbutyl)pentanamide;tert-butyl (3R)-3-[(3-deuterio-3-methylbutyl)carbamoyl]-5-methylhexanoate;ethyl (2S,3S)-3-[(3R)-3-[(3-deuterio-3-methylbutyl)carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylate;ethyl (2S,3S)-3-[(3R)-5-methyl-3-[(1,1,2,2,3-pentadeuterio-3-methylbutyl)carbamoyl]hexanoyl]oxirane-2-carboxylate;methane is sourced from PubChem (CID 158549898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).